2-{[(4-fluorophenyl)methyl]amino}-2-methylpropanenitrile

• ChemBase ID: 65976
• Molecular Formular: C11H13FN2
• Molecular Mass: 192.2327232
• Monoisotopic Mass: 192.10627665
• SMILES: N#CC(NCc1ccc(F)cc1)(C)C
• Canonical SMILES: N#CC(NCc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C11H13FN2/c1-11(2,8-13)14-7-9-3-5-10(12)6-4-9/h3-6,14H,7H2,1-2H3
• InChIKey: USASFFCNYLQASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10014477
• PubChem SID: 162031715
• PubChem CID: 28702609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0394838
• LogD (pH = 7.4): 2.2091043
• Log P: 2.2117589
• Molar Refractivity: 53.7935 cm^3
• Polarizability: 20.551605 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%