4-bromo-2-fluorobenzene-1,3-diamine

• ChemBase ID: 96993
• Molecular Formular: C6H6BrFN2
• Molecular Mass: 205.0276432
• Monoisotopic Mass: 203.96983842
• SMILES: Nc1c(c(c(cc1)Br)N)F
• Canonical SMILES: Brc1ccc(c(c1N)F)N
• InChI: InChI=1S/C6H6BrFN2/c7-3-1-2-4(9)5(8)6(3)10/h1-2H,9-10H2
• InChIKey: YBLXQYZEQJKJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluorobenzene-1,3-diamine
• IUPAC Traditional name: 4-bromo-2-fluorobenzene-1,3-diamine
• Synonyms: 4-Bromo-1,3-diamino-2-fluorobenzene

Database IDs

• PubChem SID: 162104948
• PubChem CID: 45933631

CALCULATED PROPERTIES

• Acid pKa: 17.200386
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2261068
• LogD (pH = 7.4): 1.2268391
• Log P: 1.2268485
• Molar Refractivity: 43.298 cm^3
• Polarizability: 15.310674 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic