2-(benzylamino)-6-fluorobenzonitrile

• ChemBase ID: 51782
• Molecular Formular: C14H11FN2
• Molecular Mass: 226.2489432
• Monoisotopic Mass: 226.09062658
• SMILES: c1(C#N)c(NCc2ccccc2)cccc1F
• Canonical SMILES: N#Cc1c(cccc1F)NCc1ccccc1
• InChI: InChI=1S/C14H11FN2/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8,17H,10H2
• InChIKey: NKOTUUJDQUDUQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-6-fluorobenzonitrile
• IUPAC Traditional name: 2-(benzylamino)-6-fluorobenzonitrile
• Synonyms: N-(2-Cyano-3-fluorophenyl)benzylamine; 2-(Benzylamino)-6-fluorobenzonitrile 95+%; 2-(Benzylamino)-6-fluorobenzonitrile

Database IDs

• MDL Number: MFCD12427793
• PubChem SID: 162056545
• PubChem CID: 43399492

CALCULATED PROPERTIES

• Acid pKa: 16.25787
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1692393
• LogD (pH = 7.4): 3.1692946
• Log P: 3.169295
• Molar Refractivity: 66.8024 cm^3
• Polarizability: 24.381586 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%