2-(3-fluorophenyl)-2-methylpropanenitrile

• ChemBase ID: 277567
• Molecular Formular: C10H10FN
• Molecular Mass: 163.1915032
• Monoisotopic Mass: 163.07972755
• SMILES: N#CC(c1cc(F)ccc1)(C)C
• Canonical SMILES: N#CC(c1cccc(c1)F)(C)C
• InChI: InChI=1S/C10H10FN/c1-10(2,7-12)8-4-3-5-9(11)6-8/h3-6H,1-2H3
• InChIKey: JCMIPICRZKCQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(3-fluorophenyl)-2-methylpropanenitrile
• Synonyms: 2-(3-fluorophenyl)-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD11036565
• PubChem SID: 164333477
• PubChem CID: 21908349

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9106455
• LogD (pH = 7.4): 2.9106455
• Log P: 2.9106455
• Molar Refractivity: 45.6368 cm^3
• Polarizability: 17.183615 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.415

Product Information

• Purity: 95%