37393 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 57 58 59 60 61 62 63 17 17 9 9 9 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 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 1 1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 31 32 28 31 33 33 33 10 54 8 11 12 9 34 35 10 36 37 13 38 14 41 42 15 39 40 16 18 22 43 44 21 45 46 17 23 19 24 20 47 20 26 28 30 48 49 29 50 51 27 52 25 53 27 33 31 55 56 32 57 58 59 60 61 62 32 63 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 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 10 6 9 13 38 3 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 57 58 59 60 61 62 63 9.0304 7.2723 2 2.3608 3.3674 5.5282 8.1263 7.2602 7.2602 6.3942 8.1263 8.9923 6.3942 8.9923 9.8583 5.5282 5.5282 7.2602 6.3942 7.2602 10.7243 8.9923 4.6342 4.6342 3.7282 6.3782 3.7282 8.1702 9.8583 11.5904 7.2762 8.1783 2.8641 6.6497 7.0482 7.8708 7.4723 6.3942 9.3908 8.5938 7.5157 7.9142 9.6029 9.2044 9.4598 10.2568 7.7972 11.1229 10.3258 8.3817 8.7802 4.6414 4.6414 5.5282 5.8377 3.1924 9.5483 10.3953 10.1683 11.2804 12.1273 11.9004 8.7164 2.2122 5.2846 3.2429 1.8754 3.6036 -0.7846 -2.2846 -1.7846 -0.7846 -0.2846 -3.2846 -1.7846 0.7154 -3.7846 -2.2846 1.2154 2.2154 1.2154 2.7154 2.2154 -1.7846 -4.7846 0.6807 2.75 2.2362 3.7569 1.1946 2.7222 -5.2846 -2.2846 4.2846 3.7638 2.7395 -1.677 -2.3672 -0.8923 -0.202 -1.1346 -1.3097 -1.3097 -3.177 -3.8672 -3.8923 -3.202 -2.7596 -2.7596 0.9054 -1.3097 -1.3097 -4.677 -5.3672 0.0608 3.37 -1.4046 4.0606 0.8825 -5.8216 -5.5946 -4.7477 -2.8216 -2.5946 -1.7477 4.0718 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 13 13 16 16 17 17 18 19 19 20 23 24 25 26 28 31 38 16 18 17 23 19 24 20 20 26 28 27 25 27 31 32 32 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 584 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A21800600000000000000000000000000000000003060C0000000000000C15400001F02000800000C16E198363200C3000200800220420000020000200500088800080A8808362281931084700026C00188980790C0F00EC4000220009100008800044001220000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthrenyl]-1-propanol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[1,3-bis(chloranyl)-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)-9-phenanthryl]propan-1-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FOHHNHSLJDZUGQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 8.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 499.165655 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C26H30Cl2F3NO Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 500.42371 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 23.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 499.165655 33 1 0 1 0 0 0 0 1 1