2,6-dibromo-4-cyclohexylaniline

• ChemBase ID: 78894
• Molecular Formular: C12H15Br2N
• Molecular Mass: 333.0622
• Monoisotopic Mass: 330.95712349
• SMILES: Nc1c(cc(cc1Br)C1CCCCC1)Br
• Canonical SMILES: Brc1cc(cc(c1N)Br)C1CCCCC1
• InChI: InChI=1S/C12H15Br2N/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h6-8H,1-5,15H2
• InChIKey: HWWWUEPYMLJAJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-cyclohexylaniline
• IUPAC Traditional name: 2,6-dibromo-4-cyclohexylaniline
• Synonyms: 2,6-dibromo-4-cyclohexylaniline

Database IDs

• CAS Number: 175135-11-2
• MDL Number: MFCD00051619
• PubChem SID: 162043657
• PubChem CID: 2774406

CALCULATED PROPERTIES

• Acid pKa: 19.938265
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7963347
• LogD (pH = 7.4): 4.7968082
• Log P: 4.7968144
• Molar Refractivity: 72.1956 cm^3
• Polarizability: 27.358423 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true