2-[(4-fluorophenyl)amino]-2-methylpropanenitrile

• ChemBase ID: 66043
• Molecular Formular: C10H11FN2
• Molecular Mass: 178.2061432
• Monoisotopic Mass: 178.09062658
• SMILES: N#CC(Nc1ccc(F)cc1)(C)C
• Canonical SMILES: N#CC(Nc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C10H11FN2/c1-10(2,7-12)13-9-5-3-8(11)4-6-9/h3-6,13H,1-2H3
• InChIKey: SVDZNKZOOVMIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)amino]-2-methylpropanenitrile
• IUPAC Traditional name: 2-[(4-fluorophenyl)amino]-2-methylpropanenitrile
• Synonyms: 2-[(4-Fluorophenyl)amino]-2-methylpropanenitrile

Database IDs

• CAS Number: 121071-28-1
• MDL Number: MFCD03619668
• PubChem SID: 162031782
• PubChem CID: 715512

CALCULATED PROPERTIES

• Acid pKa: 14.966532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1261184
• LogD (pH = 7.4): 2.1261873
• Log P: 2.1261883
• Molar Refractivity: 50.7393 cm^3
• Polarizability: 18.33895 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 66 °C; 63-66°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%