70526751 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 17 9 9 9 8 8 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 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 15 15 17 16 18 18 18 12 30 12 8 9 12 19 10 11 20 13 14 21 22 23 24 25 26 16 27 17 28 16 17 18 29 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 7 8 9 12 19 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 2 3.732 4.732 2.732 4.5981 5.4641 3.732 2.866 3.732 2.866 2 4.5981 2.866 4.5981 3.732 2.866 4.5981 3.732 3.732 2.866 2.246 2.866 3.486 2.31 1.4631 1.69 2.3291 5.135 5.135 5.135 1.405 3.405 2.405 2.405 -3.095 -1.595 -1.595 -2.095 -0.595 -3.095 -1.595 -2.095 -0.095 -0.095 1.405 0.905 0.905 2.405 -2.215 -1.475 -3.095 -3.715 -3.095 -1.0581 -1.285 -2.1319 -0.405 -0.405 1.215 -3.405 3 8 8 8 8 8 8 7 9 9 13 14 15 15 8 13 14 16 17 16 17 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 304 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703180040000000000000000000000000000000000300000000000000000010000001B02000800000D02809830320880000200880220D2080002000020050008880100028808203281171080600024C00108880788C8E08EC0000020000100008000004000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-chloranyl-4-(trifluoromethyl)phenyl]-3-methyl-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-chloro-4-(trifluoromethyl)phenyl]-3-methyl-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H12ClF3O2/c1-6(2)10(11(17)18)7-3-4-8(9(13)5-7)12(14,15)16/h3-6,10H,1-2H3,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KHWROIRCSJBQDD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.0477918 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H12ClF3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.67 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C1=CC(=C(C=C1)C(F)(F)F)Cl)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C1=CC(=C(C=C1)C(F)(F)F)Cl)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.0477918 18 1 0 1 0 0 0 0 1 -1