2-[(2-fluorophenyl)amino]-2,3-dimethylbutanenitrile

• ChemBase ID: 271100
• Molecular Formular: C12H15FN2
• Molecular Mass: 206.2593032
• Monoisotopic Mass: 206.12192671
• SMILES: N(C(C#N)(C(C)C)C)c1c(F)cccc1
• Canonical SMILES: N#CC(C(C)C)(Nc1ccccc1F)C
• InChI: InChI=1S/C12H15FN2/c1-9(2)12(3,8-14)15-11-7-5-4-6-10(11)13/h4-7,9,15H,1-3H3
• InChIKey: MBLQZMLENDNWDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-fluorophenyl)amino]-2,3-dimethylbutanenitrile
• IUPAC Traditional name: 2-[(2-fluorophenyl)amino]-2,3-dimethylbutanenitrile
• Synonyms: 2-[(2-fluorophenyl)amino]-2,3-dimethylbutanenitrile

Database IDs

• MDL Number: MFCD12816901
• PubChem SID: 164327010
• PubChem CID: 50986531

CALCULATED PROPERTIES

• Acid pKa: 11.420745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0136814
• LogD (pH = 7.4): 3.013644
• Log P: 3.0136833
• Molar Refractivity: 59.7349 cm^3
• Polarizability: 22.013714 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.751

Product Information

• Purity: 95%