4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanenitrile

• ChemBase ID: 253250
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(c1oc(cc1)C)(C(F)(F)F)(CC#N)O
• Canonical SMILES: N#CCC(C(F)(F)F)(c1ccc(o1)C)O
• InChI: InChI=1S/C9H8F3NO2/c1-6-2-3-7(15-6)8(14,4-5-13)9(10,11)12/h2-3,14H,4H2,1H3
• InChIKey: LBYARJYXQDATNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanenitrile
• IUPAC Traditional name: 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanenitrile
• Synonyms: 4,4,4-trifluoro-3-hydroxy-3-(5-methyl-2-furyl)butanenitrile

Database IDs

• MDL Number: MFCD09040404
• PubChem SID: 164309160
• PubChem CID: 16227718

CALCULATED PROPERTIES

• Acid pKa: 9.175615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1771894
• LogD (pH = 7.4): 1.170068
• Log P: 1.1772809
• Molar Refractivity: 45.1877 cm^3
• Polarizability: 16.411829 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.308

Product Information

• Purity: 95%