86531 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 9 9 9 8 8 8 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 5 6 7 7 7 8 8 11 11 12 12 13 13 14 14 15 16 16 16 9 9 9 7 16 10 25 10 8 9 10 11 12 13 17 14 18 15 19 15 20 21 22 23 24 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 7 4 8 9 10 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 3.5 4.366 2.5 2.5 5 5.366 3.5 3.5 3.5 4.5 2.634 4.366 2.634 4.366 3.5 2 2.097 4.903 2.097 4.903 3.5 1.4631 1.69 2.5369 5.62 2.5 2 1.5 0.5 -0.366 1 0.5 -0.5 1.5 0.5 -1 -1 -2 -2 -2.5 -0.366 -0.69 -0.69 -2.31 -2.31 -3.12 -0.056 -0.903 -0.676 -0.366 3 8 8 8 8 8 8 7 8 8 11 12 13 14 10 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 259 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703180000000000000000000000000000000000000300000000000000000010000001B00000800000C44809812320880000600880220D2080202000020000008880140088809263280351C80700024C0010BA80788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,3-trifluoro-2-methoxy-2-phenyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,3,3-trifluoro-2-methoxy-2-phenyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H9F3O3/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JJYKJUXBWFATTE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 234.05037863 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H9F3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 234.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(C1=CC=CC=C1)(C(=O)O)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(C1=CC=CC=C1)(C(=O)O)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 234.05037863 16 1 0 1 0 0 0 0 1 -1