3-fluoro-4-(methylamino)benzonitrile

• ChemBase ID: 268092
• Molecular Formular: C8H7FN2
• Molecular Mass: 150.1529832
• Monoisotopic Mass: 150.05932645
• SMILES: N#Cc1cc(c(cc1)NC)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC
• InChI: InChI=1S/C8H7FN2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4,11H,1H3
• InChIKey: SNOXQSJLHWBCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(methylamino)benzonitrile
• IUPAC Traditional name: 3-fluoro-4-(methylamino)benzonitrile
• Synonyms: 3-fluoro-4-(methylamino)benzonitrile

Database IDs

• MDL Number: MFCD12109949
• PubChem SID: 164324002
• PubChem CID: 21029569

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.828604
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.444809
• LogD (pH = 7.4): 1.444822
• Log P: 1.4448221
• Molar Refractivity: 42.1898 cm^3
• Polarizability: 14.814642 Å^3
• Polar Surface Area: 35.82 Å^2

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.025

Product Information

• Purity: 95%