68421208 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 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 1 2 3 4 4 5 5 6 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 21 21 21 16 21 20 31 20 9 19 9 13 14 11 11 12 15 22 20 23 24 17 25 18 26 19 27 17 18 28 29 30 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 30 31 2 3.366 2.366 3.732 6.3301 4.5981 2.866 3.732 3.732 4.5981 4.5981 5.4641 4.5981 2.866 3.732 3.732 4.5981 2.866 2.866 5.4641 2.866 5.135 5.6762 6.0747 5.135 2.3291 3.732 5.135 2.3291 2.3291 6.3301 -4.377 -4.743 -3.011 -3.377 4.123 4.123 1.123 -0.377 0.623 2.123 1.123 2.623 -0.877 -0.877 2.623 -2.377 -1.877 -1.877 2.123 3.623 -3.877 0.813 2.0404 2.7307 -0.567 -0.567 3.243 -2.187 -2.187 2.433 4.743 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 10 10 13 14 15 16 16 9 19 13 14 11 11 15 17 18 19 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 354 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07231800000000000000000000000000000000000003C400000000000000001C000001F00000800000C0CC19E143C8E92081600A80334F74C0082882031222008D8213E6C980C26F2C4B59B84702864C011C8E80798D9E39E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[4-(trifluoromethoxy)phenyl]-4-pyridyl]acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[4-(trifluoromethoxy)phenyl]pyridin-4-yl]acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[4-(trifluoromethoxy)phenyl]pyridin-4-yl]acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[4-(trifluoromethyloxy)phenyl]pyridin-4-yl]ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[4-(trifluoromethoxy)phenyl]-4-pyridyl]acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H10F3NO3/c15-14(16,17)21-11-3-1-10(2-4-11)12-7-9(5-6-18-12)8-13(19)20/h1-7H,8H2,(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HCJGKKDOINNPAB-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 2021.05.07 297.06127767 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H10F3NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1C2=NC=CC(=C2)CC(=O)O)OC(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1C2=NC=CC(=C2)CC(=O)O)OC(F)(F)F 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 2021.05.07 297.06127767 21 0 0 0 0 0 0 0 1 -1