4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanenitrile

• ChemBase ID: 253282
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: C(C(F)(F)F)(c1occc1)(CC#N)O
• Canonical SMILES: N#CCC(C(F)(F)F)(c1ccco1)O
• InChI: InChI=1S/C8H6F3NO2/c9-8(10,11)7(13,3-4-12)6-2-1-5-14-6/h1-2,5,13H,3H2
• InChIKey: CJGDOTCKAOBEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanenitrile
• IUPAC Traditional name: 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanenitrile
• Synonyms: 4,4,4-trifluoro-3-(2-furyl)-3-hydroxybutanenitrile

Database IDs

• MDL Number: MFCD09040419
• PubChem SID: 164309192
• PubChem CID: 16227731

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 9.127071
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.97761726
• LogD (pH = 7.4): 0.96966153
• Log P: 0.9777196
• Molar Refractivity: 40.038 cm^3
• Polarizability: 14.709919 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.809

Product Information

• Purity: 95%