(4-bromo-2,6-difluorophenyl)methanamine

• ChemBase ID: 812306
• Molecular Formular: C7H6BrF2N
• Molecular Mass: 222.0300464
• Monoisotopic Mass: 220.96516764
• SMILES: c1(c(c(cc(c1)Br)F)CN)F
• Canonical SMILES: NCc1c(F)cc(cc1F)Br
• InChI: InChI=1S/C7H6BrF2N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H,3,11H2
• InChIKey: WAJJIVIBRLOHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-2,6-difluorophenyl)methanamine
• IUPAC Traditional name: (4-bromo-2,6-difluorophenyl)methanamine
• Synonyms: 5-BROMO-2-(AMINOMETHYL)-1,3-DIFLUOROBENZENE

Database IDs

• CAS Number: 887585-99-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.57384074
• LogD (pH = 7.4): 1.0046613
• Log P: 2.1531708
• Molar Refractivity: 42.587 cm^3
• Polarizability: 16.133766 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%