68761871 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 9 9 9 9 8 8 8 7 6 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 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 19 20 20 20 18 22 22 22 17 22 21 31 21 15 16 10 11 16 13 14 12 23 15 21 18 24 19 25 20 26 18 19 27 28 29 30 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 6.8671 3.403 4.769 3.769 5.135 2.5369 3.403 6.001 5.135 5.135 4.269 4.269 6.001 4.269 5.135 6.001 5.135 6.001 4.269 5.135 3.403 4.269 3.732 6.538 3.732 6.538 3.732 4.515 5.135 5.755 2 1.817 3.817 4.183 2.451 2.817 -2.683 -4.183 -2.683 -1.183 -0.183 -1.683 -2.683 0.317 0.317 -3.183 -1.683 1.817 1.317 1.317 -4.183 -3.183 3.317 -1.373 0.007 0.007 -1.373 1.627 -4.183 -4.803 -4.183 -2.993 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 13 14 17 17 15 16 11 16 13 14 12 15 18 19 18 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 404 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371C07231C00000000000000000000000000000000000003C400000000000000001C000001F00000800000C0CC19E1C3E8E92081600A80334F74C0082882035202008D8213E4CD80C26FAC4B59B8471A866C011C8F9C798D9F28EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methyl-pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methyl-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyridine-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyridine-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3-fluoranyl-4-(trifluoromethyloxy)phenyl]-2-methyl-pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methyl-nicotinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H9F4NO3/c1-7-10(13(20)21)4-9(6-19-7)8-2-3-12(11(15)5-8)22-14(16,17)18/h2-6H,1H3,(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FYUNMIVKSOTLBP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.05185580 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H9F4NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=N1)C2=CC(=C(C=C2)OC(F)(F)F)F)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=N1)C2=CC(=C(C=C2)OC(F)(F)F)F)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 59.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.05185580 22 0 0 0 0 0 0 0 1 -1