70467592 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 9 9 9 9 8 8 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 1 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 16 18 17 19 19 19 13 33 13 8 9 20 21 10 13 22 11 12 23 14 15 24 25 26 27 28 29 17 30 18 31 17 18 19 32 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 8 7 10 13 22 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 31 32 33 2 3.732 4.732 2.732 4.5981 5.4641 2.866 3.732 2.866 3.732 2 3.732 4.5981 2.866 4.5981 3.732 2.866 4.5981 3.732 2.654 2.2554 3.732 2.866 1.69 1.4631 2.31 3.422 4.269 4.042 2.3291 5.135 5.135 5.135 1.5 3.5 2.5 2.5 -3 -1.5 -2 -1.5 -3 -0.5 -3.5 -3.5 -2 0 -0 1.5 1 1 2.5 -1.4174 -2.1077 -2.12 -3.62 -2.9631 -3.81 -4.0369 -4.0369 -3.81 -2.9631 -0.31 -0.31 1.31 -3.31 3 8 8 8 8 8 8 8 10 10 14 15 16 16 7 14 15 17 18 17 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 314 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 4 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]-4-methyl-pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-fluoranyl-4-(trifluoromethyl)phenyl]-4-methyl-pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14F4O2/c1-7(2)5-9(12(18)19)8-3-4-10(11(14)6-8)13(15,16)17/h3-4,6-7,9H,5H2,1-2H3,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LHPROZFHQGVRSQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.09299233 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H14F4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)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(C)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 2021.05.07 278.09299233 19 1 0 1 0 0 0 0 1 -1