44460144 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 17 9 9 9 8 7 7 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 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 17 18 18 19 19 19 20 21 22 22 23 17 24 24 24 14 36 9 13 27 11 23 9 10 12 25 26 11 15 14 16 28 17 18 16 22 29 30 20 21 31 20 21 24 32 33 23 34 35 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 4.732 3 2 4 3.866 3 5.626 3.866 3.866 4.732 4.732 3 3 3.866 5.626 3 3.866 2.134 3 3.866 2.134 6.5321 6.5321 3 4.4766 4.0781 2.4631 2.4631 5.6188 2.4631 1.597 4.403 1.597 7.0678 7.0678 3.3291 0.905 4.905 3.905 3.905 -4.595 -0.095 -3.6297 -1.595 -0.595 -2.095 -3.095 -2.095 0.905 -3.595 -1.5603 -3.095 1.405 1.405 2.905 2.405 2.405 -2.0742 -3.1158 3.905 -0.7027 -0.0124 -0.405 -1.785 -0.9404 -3.405 1.095 2.715 2.715 -1.7621 -3.4279 -4.905 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 10 10 11 12 13 13 14 15 17 18 19 19 22 11 23 10 12 11 15 14 16 17 18 16 22 20 21 20 21 23 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 423 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B21800400000000000000000000000000000000003C6080000000000000B1F400001F02100800000C0EC19E343CC6F2C81200A0033467440482802031672008D8A03F6E980A26E2D39393C4700864D011D8D80790D0B20EA800016000121010500002C000242020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[2-chloro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[2-chloro-4-(trifluoromethyl)anilino]methyl]-8-quinolinol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[2-chloro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[2-chloro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[[2-chloranyl-4-(trifluoromethyl)phenyl]amino]methyl]quinolin-8-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[2-chloro-4-(trifluoromethyl)anilino]methyl]quinolin-8-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H12ClF3N2O/c18-13-8-11(17(19,20)21)4-5-14(13)23-9-10-3-6-15(24)16-12(10)2-1-7-22-16/h1-8,23-24H,9H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UQPQBZOYZKMTKG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.0590252 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H12ClF3N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C=CC(=C2N=C1)O)CNC3=C(C=C(C=C3)C(F)(F)F)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C=CC(=C2N=C1)O)CNC3=C(C=C(C=C3)C(F)(F)F)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 45.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.0590252 24 0 0 0 0 0 0 0 1 -1