3-bromo-N-cyclohexylaniline

• ChemBase ID: 278079
• Molecular Formular: C12H16BrN
• Molecular Mass: 254.16614
• Monoisotopic Mass: 253.04661152
• SMILES: N(c1cc(Br)ccc1)C1CCCCC1
• Canonical SMILES: Brc1cccc(c1)NC1CCCCC1
• InChI: InChI=1S/C12H16BrN/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h4-5,8-9,11,14H,1-3,6-7H2
• InChIKey: CNCDIJBTEFQJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-cyclohexylaniline
• IUPAC Traditional name: 3-bromo-N-cyclohexylaniline
• Synonyms: 3-bromo-N-cyclohexylaniline

Database IDs

• MDL Number: MFCD11145020
• PubChem SID: 164333989
• PubChem CID: 28466059

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9536967
• LogD (pH = 7.4): 4.013232
• Log P: 4.014047
• Molar Refractivity: 64.8888 cm^3
• Polarizability: 24.487532 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.837

Product Information

• Purity: 95%