59175210 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 9 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 24 17 9 10 18 19 12 13 17 20 21 14 15 16 14 22 15 23 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 5.4641 2 3.732 4.732 2.732 2 3.732 3.732 3.732 2.866 3.732 4.5981 2.866 4.5981 2.866 3.732 2.866 3.9441 4.3426 2.654 2.2554 5.135 2.3291 2 1.81 1.81 3.81 2.81 2.81 -3.19 -3.19 -1.19 -0.19 -1.69 1.81 0.31 0.31 1.31 1.31 2.81 -2.69 -1.7726 -1.0823 -1.1074 -1.7977 0 0 -3.81 8 8 8 8 8 8 9 9 11 11 12 13 12 13 14 15 14 15 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 266 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 1 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371807031C0000000000000000000000000000000000000300000000000000000010000001B00000800000C00809818300880000200880220D2080002000020000000880100008808203280111080600024800008880788C8E08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.05.21 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.05.21 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]propanoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.05.21 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]propanoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.05.21 3-[3,5-bis(fluoranyl)-4-(trifluoromethyl)phenyl]propanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.05.21 3-[3,5-difluoro-4-(trifluoromethyl)phenyl]propionic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C10H7F5O2/c11-6-3-5(1-2-8(16)17)4-7(12)9(6)10(13,14)15/h3-4H,1-2H2,(H,16,17) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 HLSRAOBRNLJNJI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 254.036621 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C10H7F5O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 254.153396 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 C1=C(C=C(C(=C1F)C(F)(F)F)F)CCC(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 C1=C(C=C(C(=C1F)C(F)(F)F)F)CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 254.036621 17 0 0 0 0 0 0 0 1 1