3,4-bis(trifluoromethyl)hexanedioic acid

• ChemBase ID: 94741
• Molecular Formular: C8H8F6O4
• Molecular Mass: 282.1371392
• Monoisotopic Mass: 282.03267806
• SMILES: FC(F)(F)C(CC(=O)O)C(C(F)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)CC(C(F)(F)F)C(C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C8H8F6O4/c9-7(10,11)3(1-5(15)16)4(2-6(17)18)8(12,13)14/h3-4H,1-2H2,(H,15,16)(H,17,18)
• InChIKey: XTCOHLCZUOTOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(trifluoromethyl)hexanedioic acid
• IUPAC Traditional name: 3,4-bis(trifluoromethyl)hexanedioic acid
• Synonyms: 3,4-Bis(trifluoromethyl)hexanedicarboxylic acid 98%

Database IDs

• MDL Number: MFCD04972855
• PubChem SID: 162081395
• PubChem CID: 44717337

CALCULATED PROPERTIES

• Acid pKa: 2.9951923
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6897795
• LogD (pH = 7.4): -5.2089744
• Log P: 1.6192812
• Molar Refractivity: 43.552 cm^3
• Polarizability: 16.450956 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive