70640793 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 9 8 8 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 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 11 13 14 14 14 12 10 27 10 5 7 10 15 6 16 17 8 9 18 19 20 12 21 13 22 12 13 14 23 24 25 26 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 4 5 7 10 15 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 2 5.4641 3.732 4.5981 3.732 3.732 5.4641 2.866 4.5981 4.5981 3.732 2.866 4.5981 3.732 5.135 3.52 3.1215 5.1541 6.001 5.7741 2.3291 5.135 5.135 3.112 3.732 4.352 5.4641 -2.31 2.69 2.69 1.19 0.69 -0.31 0.69 -0.81 -0.81 2.19 -2.31 -1.81 -1.81 -3.31 1.5 1.2726 0.5823 0.1531 0.38 1.2269 -0.5 -0.5 -2.12 -3.31 -3.93 -3.31 3.31 3 8 8 8 8 8 8 4 6 6 8 9 11 11 7 8 9 12 13 12 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 206 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0703100000000000000000000000000000000000000300000000000000000010000001B00000800000D00809808320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 3-(3-fluoro-4-methyl-phenyl)-2-methyl-propanoic acid IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 3-(3-fluoro-4-methylphenyl)-2-methylpropanoic acid IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 3-(3-fluoro-4-methylphenyl)-2-methylpropanoic acid IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 3-(3-fluoranyl-4-methyl-phenyl)-2-methyl-propanoic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 3-(3-fluoro-4-methyl-phenyl)-2-methyl-propionic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C11H13FO2/c1-7-3-4-9(6-10(7)12)5-8(2)11(13)14/h3-4,6,8H,5H2,1-2H3,(H,13,14) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 QFAQGVKHPSVEQZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 2.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 196.089958 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C11H13FO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 196.218123 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=C(C=C(C=C1)CC(C)C(=O)O)F SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=C(C=C(C=C1)CC(C)C(=O)O)F Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 196.089958 14 1 0 1 0 0 0 0 1 1