70468266 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 34 35 36 37 38 39 9 9 9 8 8 6 6 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 1 1 1 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 11 39 11 7 8 9 11 10 21 22 13 23 24 14 15 12 25 26 16 27 28 29 30 31 17 32 18 33 34 35 36 19 37 19 38 20 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 1 1 1 2 1 1 1 1 2 1 1 1 1 6 7 8 9 11 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 34 35 36 37 38 39 2.5 3.5 4.5 4.366 2.634 3.5 4.5 2.5 3.5 5 3.5 6 2 4.366 2.634 6.5 4.366 2.634 3.5 3.5 4.3923 5.0826 1.9174 2.6077 5.1077 4.4174 5.8923 6.5826 2.5369 1.69 1.4631 4.903 2.097 7.0369 6.81 5.9631 4.903 2.097 4.366 -2.56 -3.56 -2.56 2.94 2.94 1.44 1.44 1.44 0.44 2.306 2.44 2.306 2.306 -0.06 -0.06 3.172 -1.06 -1.06 -1.56 -2.56 0.8294 1.228 1.228 0.8294 2.9166 2.5181 1.6954 2.094 2.616 2.843 1.996 0.25 0.25 2.862 3.709 3.482 -1.37 -1.37 3.56 3 8 8 8 8 8 8 6 9 9 14 15 17 18 8 14 15 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 320 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703180000000000000000000000000000000000000300000000000000000010000001B00000800000E00809810320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2-[4-(trifluoromethyl)phenyl]hexanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2-[4-(trifluoromethyl)phenyl]hexanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2-[4-(trifluoromethyl)phenyl]hexanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2-[4-(trifluoromethyl)phenyl]hexanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2-[4-(trifluoromethyl)phenyl]hexanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2-[4-(trifluoromethyl)phenyl]hexanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H19F3O2/c1-3-5-10-14(4-2,13(19)20)11-6-8-12(9-7-11)15(16,17)18/h6-9H,3-5,10H2,1-2H3,(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CWVDQXATEYGFBK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.13371433 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H19F3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC)(C1=CC=C(C=C1)C(F)(F)F)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC)(C1=CC=C(C=C1)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 2021.05.07 288.13371433 20 1 0 1 0 0 0 0 1 -1