3-[(4-fluorophenyl)amino]propanenitrile

• ChemBase ID: 229630
• Molecular Formular: C9H9FN2
• Molecular Mass: 164.1795632
• Monoisotopic Mass: 164.07497652
• SMILES: N#CCCNc1ccc(F)cc1
• Canonical SMILES: N#CCCNc1ccc(cc1)F
• InChI: InChI=1S/C9H9FN2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5,12H,1,7H2
• InChIKey: DIHLACQYYVISRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(4-fluorophenyl)amino]propanenitrile
• Synonyms: 3-(4-Fluoro-phenylamino)-propionitrile

Database IDs

• MDL Number: MFCD01910095
• PubChem SID: 164285540
• PubChem CID: 432733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3152018
• LogD (pH = 7.4): 1.3610536
• Log P: 1.3616707
• Molar Refractivity: 46.2315 cm^3
• Polarizability: 16.505882 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 1.596

Product Information

• Purity: 95%