7394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 9 9 9 6 6 6 6 6 6 6 1 1 1 1 1 2 3 4 5 5 5 6 6 7 7 9 9 10 10 11 8 8 8 6 7 8 9 12 10 13 11 14 11 15 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 3 3 4 2 3 3.866 2.134 3 3.866 2.134 3 4.403 1.597 4.403 1.597 -2.5 2.5 1.5 1.5 0.5 -0 0 1.5 -1 -1 -1.5 0.31 0.31 -1.31 -1.31 8 8 8 8 8 8 5 5 6 7 9 10 6 7 9 10 11 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180600180040000000000000000000000000000000000300000000000000000010000001902000000000C028018303000800000008002204200000200002005000888000002880820228113108020002080000888070080000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-chloro-4-(trifluoromethyl)benzene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-chloro-4-(trifluoromethyl)benzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-chloro-4-(trifluoromethyl)benzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-chloro-4-(trifluoromethyl)benzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-chloranyl-4-(trifluoromethyl)benzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-chloro-4-(trifluoromethyl)benzene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QULYNCCPRWKEMF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 179.9953623 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H4ClF3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 180.55 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C(F)(F)F)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C(F)(F)F)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 179.9953623 11 0 0 0 0 0 0 0 1 -1