28875533 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 9 9 9 8 8 8 7 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 4 5 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 20 20 20 13 20 19 28 19 9 18 9 10 12 11 13 21 16 19 14 22 15 15 23 24 17 25 18 26 27 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 2 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 4.403 3.403 2.403 3.403 2.5369 3.403 6.001 5.135 5.135 4.269 4.269 6.001 4.269 6.001 5.135 4.269 5.135 6.001 3.403 3.403 3.732 6.538 6.538 5.135 3.732 5.135 6.538 2 -2.5 -3.5 -2.5 -1.5 2 0.5 2 0.5 1.5 -0 2 -0 -1 -1 -1.5 3 3.5 3 1.5 -2.5 0.31 0.31 -1.31 -2.12 3.31 4.12 3.31 1.69 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 10 11 12 13 14 16 17 9 18 10 12 11 13 16 14 15 15 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 348 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 00000371C07231800000000000000000000000000000000000003C400000000000000001C000001F00000800000C0CC19E143C8E92081600A80334F74C0082882035222008D8213E6CD80C26FAC4B59B8471A866C011C8F9C7B8D9F28E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(trifluoromethoxy)phenyl]-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(trifluoromethyloxy)phenyl]pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-(trifluoromethoxy)phenyl]nicotinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H8F3NO3/c14-13(15,16)20-9-4-1-3-8(7-9)11-10(12(18)19)5-2-6-17-11/h1-7H,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GCXMLSQKOJVMOO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.04562760 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H8F3NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)OC(F)(F)F)C2=C(C=CC=N2)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)OC(F)(F)F)C2=C(C=CC=N2)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 2021.05.07 283.04562760 20 0 0 0 0 0 0 0 1 -1