21459061 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 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 21 21 21 10 18 29 20 30 22 10 12 13 10 16 17 14 15 21 14 23 15 24 25 26 18 27 19 28 20 20 22 1 1 1 2 1 1 1 1 3 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 8.9282 7.5622 8.5622 3.732 6.3301 4.5981 2 5.4641 4.5981 4.5981 7.1962 5.4641 6.3301 6.3301 7.1962 5.4641 3.732 5.4641 3.732 4.5981 8.0622 2.866 4.9272 6.3301 6.3301 7.7331 6.001 3.1951 6.8671 4.0611 3.222 3.588 1.856 1.222 -2.278 -3.278 -2.778 1.222 -0.278 0.722 2.222 2.222 0.722 2.722 1.222 -0.778 -0.778 -1.778 -1.778 -2.278 2.722 -2.278 2.532 0.102 3.342 0.912 -0.468 -0.468 -1.968 -3.588 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 12 13 16 17 18 19 12 13 16 17 14 15 14 15 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 462 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723180000000000000000000000000000000000000306000000000000000014000001F00000800000C048198103006800002009806A05200002200002420000888010688C809A63282151280710124C01109998F8ACCF0CE6000030000084000C000060000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydroxy-5-[4-(trifluoromethyl)benzoyl]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydroxy-5-[oxo-[4-(trifluoromethyl)phenyl]methyl]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydroxy-5-[4-(trifluoromethyl)benzoyl]benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydroxy-5-[4-(trifluoromethyl)benzoyl]benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(oxidanyl)-5-[4-(trifluoromethyl)phenyl]carbonyl-benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydroxy-5-[4-(trifluoromethyl)benzoyl]benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H8F3NO3/c16-15(17,18)11-3-1-8(2-4-11)13(21)9-5-10(7-19)14(22)12(20)6-9/h1-6,20,22H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LDISPOFKOIMMLB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.04562760 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H8F3NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C(=O)C2=CC(=C(C(=C2)O)O)C#N)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C(=O)C2=CC(=C(C(=C2)O)O)C#N)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.04562760 22 0 0 0 0 0 0 0 1 -1