71012795 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 9 9 9 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 7 8 8 8 9 10 10 11 11 11 12 12 14 14 15 15 16 16 17 9 9 10 8 13 13 18 27 18 9 10 19 20 21 22 12 13 14 15 18 16 23 17 24 17 25 26 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 8 4 9 10 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 6.8671 7.7331 5.135 6.001 4.269 2.5369 3.403 6.001 6.8671 5.135 5.135 4.269 5.135 6.001 4.269 6.001 5.135 3.403 6.538 6.3301 4.5244 4.923 6.538 3.732 6.538 5.135 2 3 1.5 3 0.5 0.5 -1.5 0 1.5 2 2 -1 -1.5 0 -1.5 -2.5 -2.5 -3 -1 1.19 2.31 2.1077 1.4174 -1.19 -2.81 -2.81 -3.62 -1.19 3 8 8 8 8 8 8 8 11 11 12 14 15 16 10 12 14 15 16 17 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 309 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 00000371C0703980000000000000000000000000000000000000300000000000000000010000001B00000800000C14A09812300880000600880220D208000200002400000888010008C808263280351882710024C00108B987CBC8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2,2-difluoro-1-(fluoromethyl)ethoxy]carbonylbenzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[oxo(1,1,3-trifluoropropan-2-yloxy)methyl]benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1,1,3-trifluoropropan-2-yloxycarbonyl)benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1,1,3-trifluoropropan-2-yloxycarbonyl)benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1,1,3-tris(fluoranyl)propan-2-yloxycarbonyl]benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2,2-difluoro-1-(fluoromethyl)ethoxy]carbonylbenzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H9F3O4/c12-5-8(9(13)14)18-11(17)7-4-2-1-3-6(7)10(15)16/h1-4,8-9H,5H2,(H,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ATOQRNRBKRLMLI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.04529325 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H9F3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.18 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C(=O)O)C(=O)OC(CF)C(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C(=O)O)C(=O)OC(CF)C(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.04529325 18 1 0 1 0 0 0 0 1 -1