4,4,4-trifluoro-3-hydroxybutanenitrile

• ChemBase ID: 264650
• Molecular Formular: C4H4F3NO
• Molecular Mass: 139.0758696
• Monoisotopic Mass: 139.02449841
• SMILES: C(C(CC#N)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)CC#N
• InChI: InChI=1S/C4H4F3NO/c5-4(6,7)3(9)1-2-8/h3,9H,1H2
• InChIKey: NCKPCYRKCHNXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-hydroxybutanenitrile
• IUPAC Traditional name: 4,4,4-trifluoro-3-hydroxybutanenitrile
• Synonyms: 4,4,4-trifluoro-3-hydroxybutanenitrile

Database IDs

• MDL Number: MFCD11099999
• PubChem SID: 164320560
• PubChem CID: 15373457

CALCULATED PROPERTIES

• Acid pKa: 10.753969
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26922873
• LogD (pH = 7.4): 0.26903915
• Log P: 0.26923114
• Molar Refractivity: 23.1449 cm^3
• Polarizability: 8.426627 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.172

Product Information

• Purity: 95%