6-amino-3-bromo-2-fluorobenzonitrile

• ChemBase ID: 180312
• Molecular Formular: C7H4BrFN2
• Molecular Mass: 215.0224632
• Monoisotopic Mass: 213.95418836
• SMILES: Nc1c(c(c(cc1)Br)F)C#N
• Canonical SMILES: N#Cc1c(N)ccc(c1F)Br
• InChI: InChI=1S/C7H4BrFN2/c8-5-1-2-6(11)4(3-10)7(5)9/h1-2H,11H2
• InChIKey: GGJQZVKWAKHTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-bromo-2-fluorobenzonitrile
• IUPAC Traditional name: 6-amino-3-bromo-2-fluorobenzonitrile
• Synonyms: 4-Bromo-2-cyano-3-fluoroaniline

Database IDs

• CAS Number: 845866-92-4
• PubChem SID: 164236222
• PubChem CID: 2761199

CALCULATED PROPERTIES

• Acid pKa: 18.951893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9118525
• LogD (pH = 7.4): 1.9118704
• Log P: 1.9118706
• Molar Refractivity: 44.3192 cm^3
• Polarizability: 16.005085 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true