69075911 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 32 33 34 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 1 1 1 1 2 3 4 4 5 5 6 7 7 8 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 16 17 17 18 18 19 19 20 20 22 22 22 15 34 21 22 15 11 16 9 13 15 23 10 14 11 24 12 17 18 25 26 27 16 28 31 19 29 20 30 21 32 21 33 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 8 9 13 15 23 3 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 32 33 34 4.9641 6.3301 5.9641 2 4.5981 3.732 5.4641 2.866 3.732 3.732 4.5981 4.5981 2 4.5981 2.866 5.4641 5.4641 3.732 5.4641 3.732 4.5981 5.4641 2.866 3.1951 1.69 1.4631 2.31 4.5981 6.001 3.1951 6.001 6.001 3.1951 2 -4.743 -4.377 -3.011 4.123 -3.377 4.123 1.123 2.623 2.123 1.123 0.623 -0.377 2.123 2.623 3.623 2.123 -0.877 -0.877 -1.877 -1.877 -2.377 -3.877 2.003 0.813 2.6599 1.813 1.5861 3.243 -0.567 -0.567 2.433 -2.187 -2.187 4.743 8 8 3 8 8 8 8 8 8 8 8 8 8 7 7 8 9 9 10 12 12 14 17 18 19 20 11 16 13 10 14 11 17 18 16 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 381 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07231800000000000000000000000000000000000003C400000000000000001C000001F00000800000D0CC19E143E8E92081600A80334F74C0082882031222008D8213E6C980C26F2C4B59B84702864C011C8E80798D9E39EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[4-(trifluoromethoxy)phenyl]-4-pyridyl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[4-(trifluoromethoxy)phenyl]pyridin-4-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[4-(trifluoromethoxy)phenyl]pyridin-4-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[4-(trifluoromethyloxy)phenyl]pyridin-4-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[4-(trifluoromethoxy)phenyl]-4-pyridyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H12F3NO3/c1-9(14(20)21)11-6-7-19-13(8-11)10-2-4-12(5-3-10)22-15(16,17)18/h2-9H,1H3,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZOYDQNOLETTYJD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.07692773 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H12F3NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC(=NC=C1)C2=CC=C(C=C2)OC(F)(F)F)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC(=NC=C1)C2=CC=C(C=C2)OC(F)(F)F)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.07692773 22 1 0 1 0 0 0 0 1 -1