2-[(3-fluorophenyl)amino]acetonitrile

• ChemBase ID: 274054
• Molecular Formular: C8H7FN2
• Molecular Mass: 150.1529832
• Monoisotopic Mass: 150.05932645
• SMILES: N#CCNc1cc(F)ccc1
• Canonical SMILES: N#CCNc1cccc(c1)F
• InChI: InChI=1S/C8H7FN2/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6,11H,5H2
• InChIKey: NLPPSAQETQOCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11152926
• PubChem SID: 164329964
• PubChem CID: 28580691

CALCULATED PROPERTIES

• Acid pKa: 14.941355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1246464
• LogD (pH = 7.4): 1.1246579
• Log P: 1.1246581
• Molar Refractivity: 41.5321 cm^3
• Polarizability: 14.674287 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 1.205

Product Information

• Purity: 95%