(1R,2R)-1-(trifluoromethyl)cyclopropane-1,2-dicarboxylic acid

• ChemBase ID: 282108
• Molecular Formular: C6H5F3O4
• Molecular Mass: 198.0967096
• Monoisotopic Mass: 198.0139933
• SMILES: [C@]1([C@@H](C1)C(=O)O)(C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@@]1(C(=O)O)C(F)(F)F
• InChI: InChI=1S/C6H5F3O4/c7-6(8,9)5(4(12)13)1-2(5)3(10)11/h2H,1H2,(H,10,11)(H,12,13)/t2-,5+/m0/s1
• InChIKey: PKHUWUZQELPYRZ-JLAZNSOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1-(trifluoromethyl)cyclopropane-1,2-dicarboxylic acid
• IUPAC Traditional name: (1R,2R)-1-(trifluoromethyl)cyclopropane-1,2-dicarboxylic acid
• Synonyms: (1R,2R)-1-(trifluoromethyl)cyclopropane-1,2-dicarboxylic acid

Database IDs

• MDL Number: MFCD16990759
• PubChem SID: 180667639
• PubChem CID: 1565874

CALCULATED PROPERTIES

• Acid pKa: 3.7034268
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7754321
• LogD (pH = 7.4): -5.067656
• Log P: 0.6996364
• Molar Refractivity: 31.7163 cm^3
• Polarizability: 12.229419 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.4

Product Information

• Purity: 95%