4-(2-bromo-4-chlorophenoxy)cyclohexan-1-amine

• ChemBase ID: 237369
• Molecular Formular: C12H15BrClNO
• Molecular Mass: 304.6106
• Monoisotopic Mass: 303.00255379
• SMILES: c1(c(cc(cc1)Cl)Br)OC1CCC(N)CC1
• Canonical SMILES: NC1CCC(CC1)Oc1ccc(cc1Br)Cl
• InChI: InChI=1S/C12H15BrClNO/c13-11-7-8(14)1-6-12(11)16-10-4-2-9(15)3-5-10/h1,6-7,9-10H,2-5,15H2
• InChIKey: BJLILVAILUADPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromo-4-chlorophenoxy)cyclohexan-1-amine
• IUPAC Traditional name: 4-(2-bromo-4-chlorophenoxy)cyclohexan-1-amine
• Synonyms: 4-(2-bromo-4-chlorophenoxy)cyclohexan-1-amine

Database IDs

• MDL Number: MFCD17220684
• PubChem SID: 164293279
• PubChem CID: 62806018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.46615803
• LogD (pH = 7.4): 0.7536431
• Log P: 3.4940422
• Molar Refractivity: 69.29 cm^3
• Polarizability: 27.517233 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.64

Product Information

• Purity: 95%