59560721 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 9 7 7 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 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 18 18 19 19 19 13 7 12 32 12 18 19 5 6 7 20 8 21 22 9 23 24 11 25 10 26 27 10 28 29 30 31 13 14 33 34 15 16 35 17 36 17 37 38 39 40 41 42 43 44 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 1 1 2 1 1 1 1 1 1 1 1 7 2 4 11 25 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 2.866 3.732 2.866 5.4641 6.3301 5.4641 4.5981 7.1962 6.3301 7.1962 4.5981 3.732 3.732 5.4641 3.732 5.4641 4.5981 2.866 2 5.4641 5.9316 6.7287 5.252 4.8535 4.5981 7.4082 7.8067 6.7287 5.9316 7.8067 7.4082 3.1951 4.3426 3.9441 6.001 3.1951 6.001 4.5981 3.486 2.866 2.246 1.69 1.4631 2.31 -1 0.5 2 0.5 0 1.5 0 0.5 2 1.5 -1 1.5 -1.5 -1.5 -2.5 -2.5 -3 3 1.5 -0.12 -0.4749 -0.4749 2.0826 1.3923 0.62 -0.0826 0.6077 2.475 2.475 1.3923 2.0826 0.19 1.3923 2.0826 -1.19 -2.81 -2.81 -3.62 3 3.62 3 2.0369 1.19 0.9631 3 8 8 8 8 8 8 7 11 11 13 14 15 16 2 13 14 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 251 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B0100000000000000000000000000000000000000306000000000000000010000001D00100000000D28C1180C330083C000008002204200008200002000000888800804888820228091118420086890020888071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[cyclohexyl-(2-fluorophenyl)methyl]-N',N'-dimethyl-methanediamine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[cyclohexyl-(2-fluorophenyl)methyl]-N',N'-dimethylmethanediamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[cyclohexyl-(2-fluorophenyl)methyl]-<I>N</I>&apos;,<I>N</I>&apos;-dimethylmethanediamine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[cyclohexyl-(2-fluorophenyl)methyl]-N',N'-dimethylmethanediamine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[cyclohexyl-(2-fluorophenyl)methyl]-N',N'-dimethyl-methanediamine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [[cyclohexyl-(2-fluorophenyl)methyl]amino]methyl-dimethyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H25FN2/c1-19(2)12-18-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17/h6-7,10-11,13,16,18H,3-5,8-9,12H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CWTOCJRIRQRMQK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.20017697 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H25FN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.38 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CNC(C1CCCCC1)C2=CC=CC=C2F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)CNC(C1CCCCC1)C2=CC=CC=C2F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 15.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.20017697 19 1 0 1 0 0 0 0 1 -1