59637289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 14 13 16 16 16 15 24 15 8 11 15 17 9 10 13 18 14 19 20 21 22 13 14 16 23 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 7 8 11 15 17 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 2 3.732 4.732 2.732 4.5981 5.4641 3.732 3.732 2.866 4.5981 2.866 3.732 2.866 4.5981 4.5981 3.732 3.732 2.3291 5.135 2.556 2.3291 3.176 5.135 5.135 1.405 3.405 2.405 2.405 -3.095 -1.595 -1.595 -0.595 -0.095 -0.095 -2.095 1.405 0.905 0.905 -2.095 2.405 -2.215 -0.405 -0.405 -1.5581 -2.405 -2.6319 1.215 -3.405 3 8 8 8 8 8 8 7 8 8 9 10 12 12 11 9 10 13 14 13 14 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 264 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07031C0000000000000000000000000000000000000300000000000000000010000001B00000800000D00809818320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-fluoranyl-4-(trifluoromethyl)phenyl]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-fluoro-4-(trifluoromethyl)phenyl]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H8F4O2/c1-5(9(15)16)6-2-3-7(8(11)4-6)10(12,13)14/h2-5H,1H3,(H,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FURRMCVIPICODK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.04604214 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H8F4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.16 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC(=C(C=C1)C(F)(F)F)F)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=CC(=C(C=C1)C(F)(F)F)F)C(=O)O 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 2021.05.07 236.04604214 16 1 0 1 0 0 0 0 1 -1