70467948 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 17 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 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 13 14 14 14 15 15 17 17 18 13 16 16 16 12 30 12 8 9 12 19 10 20 21 11 13 14 22 23 15 16 17 24 25 26 18 27 18 28 29 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 7 8 9 12 19 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 6.3301 2 2.366 3.366 5.4641 6.3301 4.5981 3.732 4.5981 3.732 3.732 5.4641 5.4641 2.866 3.732 2.866 5.4641 4.5981 4.5981 3.1215 3.52 4.3426 3.9441 3.176 2.3291 2.556 3.1951 6.001 4.5981 6.001 -0.5 0 -1.366 0.366 2 0.5 0.5 1 -0.5 2 -1 1 -1 2.5 -2 -0.5 -2 -2.5 1.12 1.1077 0.4174 1.8923 2.5826 3.0369 2.81 1.9631 -2.31 -2.31 -3.12 2.31 3 8 8 8 8 8 8 7 9 9 11 13 15 17 8 11 13 15 17 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 294 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703180040000000000000000000000000000000000300000000000000000010000001B02000800000D02809830320880000200880220D2080002000020050008880100028808203281171080600024C00108880788C8E08E80000020001100000000004000220000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-chloro-6-(trifluoromethyl)phenyl]pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-chloro-6-(trifluoromethyl)phenyl]pentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-chloro-6-(trifluoromethyl)phenyl]pentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-chloro-6-(trifluoromethyl)phenyl]pentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-chloranyl-6-(trifluoromethyl)phenyl]pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-chloro-6-(trifluoromethyl)phenyl]valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H12ClF3O2/c1-2-4-7(11(17)18)10-8(12(14,15)16)5-3-6-9(10)13/h3,5-7H,2,4H2,1H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IXEDMGJTAAJPDE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.0477918 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H12ClF3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.67 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C1=C(C=CC=C1Cl)C(F)(F)F)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C1=C(C=CC=C1Cl)C(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 2021.05.07 280.0477918 18 1 0 1 0 0 0 0 1 -1