4488 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 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 17 17 18 18 19 16 16 16 20 29 20 8 11 22 11 19 10 12 10 13 16 21 14 15 23 15 24 17 20 25 18 26 19 27 28 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 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 2 3.366 2.366 4.5981 3.732 4.5981 6.3301 4.5981 3.732 3.732 5.4641 5.4641 4.5981 5.4641 5.4641 2.866 6.3301 7.1962 7.1962 4.5981 3.1951 4.0611 6.001 4.5981 6.001 6.3301 7.7331 7.7331 5.135 -3.222 -3.588 -1.856 3.278 1.778 0.278 0.278 -0.722 -2.222 -1.222 0.778 -1.222 -2.722 1.778 -2.222 -2.722 2.278 1.778 0.778 2.278 -0.912 0.588 -0.912 -3.342 -2.532 2.898 2.088 0.468 3.588 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 11 12 13 14 17 18 11 19 10 12 10 13 14 15 15 17 18 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 349 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 2 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371C07331800000000000000000000000000000000000003C400000000000000001C000001F00100800000C08C19A143DF892C81200A80236F76C0082802935022009D821386CD88826FAC09D918471886ED003C8D9E79891020E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[3-(trifluoromethyl)anilino]-3-pyridinecarboxylic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[[3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 2-[3-(trifluoromethyl)anilino]nicotinic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 JZFPYUNJRRFVQU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 3.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 282.061612 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C13H9F3N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 282.21797 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 62.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 282.061612 20 0 0 0 0 0 0 0 1 4