[(2-fluoro-5-methylphenyl)amino]carbonitrile

• ChemBase ID: 270729
• Molecular Formular: C8H7FN2
• Molecular Mass: 150.1529832
• Monoisotopic Mass: 150.05932645
• SMILES: C(#N)Nc1c(ccc(c1)C)F
• Canonical SMILES: Cc1cc(NC#N)c(cc1)F
• InChI: InChI=1S/C8H7FN2/c1-6-2-3-7(9)8(4-6)11-5-10/h2-4,11H,1H3
• InChIKey: IWPHCLLFFXGERE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-fluoro-5-methylphenyl)amino]carbonitrile
• IUPAC Traditional name: (2-fluoro-5-methylphenyl)aminocarbonitrile
• Synonyms: [(2-fluoro-5-methylphenyl)amino]carbonitrile

Database IDs

• MDL Number: MFCD16768023
• PubChem SID: 164326639
• PubChem CID: 50987715

CALCULATED PROPERTIES

• Acid pKa: 16.372238
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0826638
• LogD (pH = 7.4): 2.0826638
• Log P: 2.0826638
• Molar Refractivity: 42.4683 cm^3
• Polarizability: 14.593917 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.527

Product Information

• Purity: 95%