3-amino-2,6-difluorobenzonitrile

• ChemBase ID: 179989
• Molecular Formular: C7H4F2N2
• Molecular Mass: 154.1168664
• Monoisotopic Mass: 154.03425458
• SMILES: Nc1c(c(c(cc1)F)C#N)F
• Canonical SMILES: N#Cc1c(F)ccc(c1F)N
• InChI: InChI=1S/C7H4F2N2/c8-5-1-2-6(11)7(9)4(5)3-10/h1-2H,11H2
• InChIKey: RXLFDOQOCRNACG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,6-difluorobenzonitrile
• IUPAC Traditional name: 3-amino-2,6-difluorobenzonitrile
• Synonyms: 2,4-Difluoro-3-cyanoaniline

Database IDs

• CAS Number: 143879-78-1
• PubChem SID: 164235899
• PubChem CID: 8027153

CALCULATED PROPERTIES

• Acid pKa: 18.135063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2858125
• LogD (pH = 7.4): 1.2858199
• Log P: 1.2858199
• Molar Refractivity: 36.9128 cm^3
• Polarizability: 12.791417 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true