71210821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 25 26 27 28 29 26 28 8 19 11 21 12 51 10 14 44 8 10 16 30 9 31 13 32 33 34 35 12 15 36 14 37 18 38 39 40 41 17 42 43 45 46 47 20 48 49 19 22 23 21 24 25 26 50 27 52 28 53 29 54 27 55 29 56 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 7 8 16 10 30 2 1 8 3 7 9 31 3 1 11 4 12 15 36 1 1 12 5 14 11 37 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 15.9885 2 12.4583 5.5301 7.2622 8.9942 10.7263 11.5923 11.5923 9.8602 6.3961 7.2622 12.4583 8.1282 6.3961 10.7263 5.5301 13.3244 13.3244 4.6641 4.6641 14.2183 14.2183 3.7702 3.7702 15.1244 15.1244 2.8641 2.8641 10.1893 11.5923 11.3803 10.9817 10.2588 9.4617 7.1323 6.7252 12.8569 12.0598 8.5267 7.7297 7.0067 6.6082 8.9942 10.1063 10.7263 11.3463 5.9286 5.1316 14.2111 7.7991 14.2111 3.7773 3.7773 15.6601 2.3284 1.6618 1.6618 -0.3623 -0.3623 -1.3623 -0.3623 -0.3623 0.1377 1.1377 0.1377 0.1377 -0.3623 1.6377 0.1377 1.1377 -1.3623 1.6377 1.1377 0.1377 1.1377 0.1377 1.6723 -0.397 1.6723 -0.397 1.1585 0.1169 1.1585 0.1169 -0.6723 -0.4823 1.7203 1.03 0.6126 0.6126 0.5627 -0.6723 2.1126 2.1126 0.6126 0.6126 1.03 1.7203 -0.9823 -1.3623 -1.9823 -1.3623 2.1126 2.1126 2.2923 -1.6723 -1.017 2.2923 -1.017 -0.1952 -0.1952 5 3 5 6 8 8 8 8 8 8 8 8 8 8 8 8 7 8 11 12 18 18 19 20 20 21 22 23 24 25 26 28 16 9 36 5 19 22 23 21 24 25 26 27 28 29 27 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 524 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3180000000000000000000000000000000000000346881000000000000914000001F00100800000D14E1980E320682C006008002204200000208002020000888800E08880F362284B11A867820A6D0119BA80790C0F00E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S)-1-[(2R)-6-fluorochroman-2-yl]-2-[[(2S)-2-(6-fluorochroman-2-yl)propyl]amino]ethanol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S)-1-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-[[(2S)-2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)propyl]amino]ethanol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1<I>S</I>)-1-[(2<I>R</I>)-6-fluoro-3,4-dihydro-2<I>H</I>-chromen-2-yl]-2-[[(2<I>S</I>)-2-(6-fluoro-3,4-dihydro-2<I>H</I>-chromen-2-yl)propyl]amino]ethanol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2S)-2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)propyl]amino]ethanol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S)-1-[(2R)-6-fluoranyl-3,4-dihydro-2H-chromen-2-yl]-2-[[(2S)-2-(6-fluoranyl-3,4-dihydro-2H-chromen-2-yl)propyl]amino]ethanol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1S)-1-[(2R)-6-fluorochroman-2-yl]-2-[[(2S)-2-(6-fluorochroman-2-yl)propyl]amino]ethanol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H27F2NO3/c1-14(20-6-2-15-10-17(24)4-8-21(15)28-20)12-26-13-19(27)23-7-3-16-11-18(25)5-9-22(16)29-23/h4-5,8-11,14,19-20,23,26-27H,2-3,6-7,12-13H2,1H3/t14-,19-,20?,23+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UFSIEUUVPIIMJK-XYSWENBGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.19590005 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H27F2NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CNCC(C1CCC2=C(O1)C=CC(=C2)F)O)C3CCC4=C(O3)C=CC(=C4)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](CNC[C@@H]([C@H]1CCC2=C(O1)C=CC(=C2)F)O)C3CCC4=C(O3)C=CC(=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.19590005 29 4 3 1 0 0 0 0 1 -1