4-bromo-2-(N-cyclohexylcarboximidoyl)phenol

• ChemBase ID: 83026
• Molecular Formular: C13H16BrNO
• Molecular Mass: 282.17624
• Monoisotopic Mass: 281.04152614
• SMILES: N(=C\c1c(ccc(c1)Br)O)/C1CCCCC1
• Canonical SMILES: Oc1ccc(cc1/C=N/C1CCCCC1)Br
• InChI: InChI=1S/C13H16BrNO/c14-11-6-7-13(16)10(8-11)9-15-12-4-2-1-3-5-12/h6-9,12,16H,1-5H2
• InChIKey: PFZHELSOOJVETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(N-cyclohexylcarboximidoyl)phenol
• IUPAC Traditional name: 4-bromo-2-(N-cyclohexylcarboximidoyl)phenol
• Synonyms: 4-bromo-2-[(cyclohexylimino)methyl]phenol

Database IDs

• MDL Number: MFCD00123321
• PubChem SID: 162070145
• PubChem CID: 5399084

CALCULATED PROPERTIES

• Acid pKa: 8.457434
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8875303
• LogD (pH = 7.4): 4.1439605
• Log P: 4.1865435
• Molar Refractivity: 70.2137 cm^3
• Polarizability: 26.547535 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true