4-(3-fluorophenyl)-2-methyl-4-oxobutanenitrile

• ChemBase ID: 280826
• Molecular Formular: C11H10FNO
• Molecular Mass: 191.2016032
• Monoisotopic Mass: 191.07464217
• SMILES: C(=O)(c1cc(F)ccc1)CC(C#N)C
• Canonical SMILES: N#CC(CC(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C11H10FNO/c1-8(7-13)5-11(14)9-3-2-4-10(12)6-9/h2-4,6,8H,5H2,1H3
• InChIKey: FSCRDFFOKDRTJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenyl)-2-methyl-4-oxobutanenitrile
• IUPAC Traditional name: 4-(3-fluorophenyl)-2-methyl-4-oxobutanenitrile
• Synonyms: 4-(3-fluorophenyl)-2-methyl-4-oxobutanenitrile

Database IDs

• MDL Number: MFCD12974083
• PubChem SID: 180666357
• PubChem CID: 54595378

CALCULATED PROPERTIES

• Acid pKa: 14.704043
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0993931
• LogD (pH = 7.4): 2.0993931
• Log P: 2.0993931
• Molar Refractivity: 51.1243 cm^3
• Polarizability: 19.107096 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%