9845 1 2 3 4 5 6 7 8 9 10 11 12 13 9 9 9 9 9 9 8 8 8 6 6 6 6 1 2 3 4 5 6 7 7 8 9 10 11 10 10 10 11 11 11 12 13 12 13 12 13 1 1 1 1 1 1 1 1 2 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 2 2.366 3.366 7.1962 6.8301 5.8301 4.5981 3.732 5.4641 2.866 6.3301 3.732 5.4641 -0.817 0.549 -1.183 -0.817 0.549 -1.183 -0.317 1.183 1.183 -0.317 -0.317 0.183 0.183 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 201 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371006031C0000000000000000000000000000000000000000000000000000000000000000B000000000000000080100008000004000800009008000000000000000000000000000000000000000200000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trifluoroacetic acid (2,2,2-trifluoro-1-oxoethyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-tris(fluoranyl)ethanoyl 2,2,2-tris(fluoranyl)ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2,2-trifluoroacetic acid (2,2,2-trifluoroacetyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QAEDZJGFFMLHHQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 209.97516283 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4F6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 210.03 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=O)(C(F)(F)F)OC(=O)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=O)(C(F)(F)F)OC(=O)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 209.97516283 13 0 0 0 0 0 0 0 1 1