11335874 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 35 9 9 9 8 8 8 6 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 1 2 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 16 17 18 19 19 20 20 21 22 22 22 8 10 13 35 13 8 9 23 24 13 25 11 12 14 15 19 26 20 27 17 28 18 29 17 18 22 30 31 21 32 21 33 34 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 8 4 7 13 25 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 32 33 34 35 6.4641 5.4641 4.4641 5.4641 2.866 3.732 4.5981 4.5981 3.732 5.4641 2.866 3.732 3.732 4.5981 6.3301 5.4641 4.5981 6.3301 2 2.866 2 5.4641 4.8101 5.2087 4.5981 2.866 4.269 4.0611 6.8671 4.0611 6.8671 1.4631 2.866 1.4631 2.3291 3.25 4.25 3.25 -0.75 -1.25 0.25 -2.25 -1.25 -2.75 0.25 -2.25 -3.75 -0.75 0.75 0.75 2.25 1.75 1.75 -2.75 -4.25 -3.75 3.25 -2.8326 -2.1423 -0.63 -1.63 -4.06 0.44 0.44 2.06 2.06 -2.44 -4.87 -4.06 -0.94 5 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 14 15 16 16 19 20 4 11 12 14 15 19 20 17 18 17 18 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 356 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0783180000000000000000000000000000000000000306000000000000000014000001B00000800000C14A09812300E80000600880220D208020208002020000888014608880D263284311E827820A4C0110BA80788C8A08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-3-phenyl-2-[4-(trifluoromethyl)phenoxy]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H13F3O3/c17-16(18,19)12-6-8-13(9-7-12)22-14(15(20)21)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,20,21)/t14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GVSHHAFALNJOOR-AWEZNQCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.08167876 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H13F3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC(C(=O)O)OC2=CC=C(C=C2)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C[C@@H](C(=O)O)OC2=CC=C(C=C2)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.08167876 22 1 1 0 0 0 0 0 1 -1