70640796 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 9 9 9 8 8 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 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 17 17 17 16 16 16 15 30 15 7 8 18 19 13 15 20 9 12 10 21 11 16 14 17 14 22 23 24 25 26 27 28 29 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 7 6 13 15 20 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 2.732 3.732 4.732 6.3301 7.1962 5.4641 5.4641 4.5981 4.5981 3.732 2.866 3.732 4.5981 2.866 6.3301 3.732 2 6.0747 5.6762 5.4641 5.135 3.732 4.2881 4.0611 4.9081 2.3291 2.31 1.4631 1.69 6.8671 2.405 3.405 2.405 -3.095 -1.595 -0.595 -1.595 -0.095 0.905 1.405 0.905 -0.595 -2.095 -0.095 -2.095 2.405 1.405 -0.7027 -0.0124 -2.215 1.215 -1.215 -1.5581 -2.405 -2.6319 -0.405 1.9419 1.715 0.8681 -3.405 3 8 8 8 8 8 8 7 8 8 9 10 11 12 13 9 12 10 11 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 275 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703180000000000000000000000000000000000000300000000000000000010000001B00000800000D00809810320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H13F3O2/c1-7-3-4-9(5-8(2)11(16)17)6-10(7)12(13,14)15/h3-4,6,8H,5H2,1-2H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZGFPYINPVRFNAG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.08676414 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H13F3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)CC(C)C(=O)O)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=C(C=C1)CC(C)C(=O)O)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.08676414 17 1 0 1 0 0 0 0 1 -1