[2,2-bis(trifluoromethyl)cyclopropyl]methanol

• ChemBase ID: 282110
• Molecular Formular: C6H6F6O
• Molecular Mass: 208.1016592
• Monoisotopic Mass: 208.03228413
• SMILES: C1(C(C1)CO)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OCC1CC1(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C6H6F6O/c7-5(8,9)4(6(10,11)12)1-3(4)2-13/h3,13H,1-2H2
• InChIKey: YKHKDTDAAOZNFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,2-bis(trifluoromethyl)cyclopropyl]methanol
• IUPAC Traditional name: [2,2-bis(trifluoromethyl)cyclopropyl]methanol
• Synonyms: [2,2-bis(trifluoromethyl)cyclopropyl]methanol

Database IDs

• MDL Number: MFCD16990762
• PubChem SID: 180667641
• PubChem CID: 50990672

CALCULATED PROPERTIES

• Acid pKa: 15.419918
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5779206
• LogD (pH = 7.4): 1.5779206
• Log P: 1.5779206
• Molar Refractivity: 31.092 cm^3
• Polarizability: 11.3791275 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.395

Product Information

• Purity: 95%