3-amino-5-fluoro-4-methylbenzonitrile

• ChemBase ID: 259269
• Molecular Formular: C8H7FN2
• Molecular Mass: 150.1529832
• Monoisotopic Mass: 150.05932645
• SMILES: c1(c(cc(C#N)cc1F)N)C
• Canonical SMILES: N#Cc1cc(N)c(c(c1)F)C
• InChI: InChI=1S/C8H7FN2/c1-5-7(9)2-6(4-10)3-8(5)11/h2-3H,11H2,1H3
• InChIKey: NJSPFAQQHCOSIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-fluoro-4-methylbenzonitrile
• IUPAC Traditional name: 3-amino-5-fluoro-4-methylbenzonitrile
• Synonyms: 3-amino-5-fluoro-4-methylbenzonitrile

Database IDs

• MDL Number: MFCD09731651
• PubChem SID: 164315179
• PubChem CID: 16784906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6564776
• LogD (pH = 7.4): 1.6565386
• Log P: 1.6565393
• Molar Refractivity: 41.7376 cm^3
• Polarizability: 14.74265 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.616

Product Information

• Purity: 95%