54761769 1 2 3 4 5 6 7 8 9 26 9 9 9 8 8 6 6 1 1 3 2 3 4 5 5 6 7 7 7 7 8 9 8 8 1 1 1 1 1 2 1 1 5 255 1 2 3 4 5 6 7 8 9 1.3175 0 0.366 1.366 2.5981 1.732 0.866 1.732 3.135 0 2.866 4.232 2.5 3.366 4.866 3.366 3.866 3.676 3 Compound Canonicalized 5 2012.01.05 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.4 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037100403180000000200000000000000000000000000000000000000000000000000000000B000008000000000080100008000002000800009008000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ferric;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 iron(3+);2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 iron(3+);2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 iron(3+);2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 iron(3+);2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 ferric;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C2HF3O2.Fe/c3-2(4,5)1(6)7;/h(H,6,7);/q;+3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VFAHGKBVTMRZNS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 169.927799 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C2HF3FeO2+3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 169.87 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(=O)(C(F)(F)F)O.[Fe+3] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(=O)(C(F)(F)F)O.[Fe+3] 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 2021.05.07 169.927799 8 0 0 0 0 0 0 0 2 -1