3-[(2-fluorophenyl)amino]propanenitrile

• ChemBase ID: 229590
• Molecular Formular: C9H9FN2
• Molecular Mass: 164.1795632
• Monoisotopic Mass: 164.07497652
• SMILES: N#CCCNc1c(F)cccc1
• Canonical SMILES: N#CCCNc1ccccc1F
• InChI: InChI=1S/C9H9FN2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5,12H,3,7H2
• InChIKey: VENLUHCIJJCGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(2-fluorophenyl)amino]propanenitrile
• Synonyms: 3-(2-Fluoro-phenylamino)-propionitrile

Database IDs

• MDL Number: MFCD02720738
• PubChem SID: 164285500
• PubChem CID: 2380515

CALCULATED PROPERTIES

• Acid pKa: 17.330334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3604312
• LogD (pH = 7.4): 1.3616551
• Log P: 1.3616707
• Molar Refractivity: 46.2315 cm^3
• Polarizability: 16.507154 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.596

Product Information

• Purity: 95%