4-(4,4,4-trifluoro-3-oxobutanoyl)benzonitrile

• ChemBase ID: 278493
• Molecular Formular: C11H6F3NO2
• Molecular Mass: 241.1660496
• Monoisotopic Mass: 241.0350631
• SMILES: C(C(=O)CC(=O)c1ccc(C#N)cc1)(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)CC(=O)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)10(17)5-9(16)8-3-1-7(6-15)2-4-8/h1-4H,5H2
• InChIKey: AWPZUKQSQVGPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,4,4-trifluoro-3-oxobutanoyl)benzonitrile
• IUPAC Traditional name: 4-(4,4,4-trifluoro-3-oxobutanoyl)benzonitrile
• Synonyms: 4-(4,4,4-trifluoro-3-oxobutanoyl)benzonitrile

Database IDs

• MDL Number: MFCD11131364
• PubChem SID: 164334403
• PubChem CID: 15338015

CALCULATED PROPERTIES

• Acid pKa: 7.4733286
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7365816
• LogD (pH = 7.4): 2.4755006
• Log P: 2.741172
• Molar Refractivity: 53.0878 cm^3
• Polarizability: 19.124838 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.255

Product Information

• Purity: 95%