4-bromo-2-[(cyclohexylamino)(diphenylphosphoroso)methyl]phenol

• ChemBase ID: 83027
• Molecular Formular: C25H27BrNO2P
• Molecular Mass: 484.365141
• Monoisotopic Mass: 483.09627774
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1cc(ccc1O)Br)NC1CCCCC1
• Canonical SMILES: Brc1ccc(c(c1)C(P(=O)(c1ccccc1)c1ccccc1)NC1CCCCC1)O
• InChI: InChI=1S/C25H27BrNO2P/c26-19-16-17-24(28)23(18-19)25(27-20-10-4-1-5-11-20)30(29,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h2-3,6-9,12-18,20,25,27-28H,1,4-5,10-11H2
• InChIKey: ZNQKSVVAZRNXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-[(cyclohexylamino)(diphenylphosphoroso)methyl]phenol
• IUPAC Traditional name: 4-bromo-2-[(cyclohexylamino)(diphenylphosphoroso)methyl]phenol
• Synonyms: 4-bromo-2-[(cyclohexylamino)(diphenylphosphoryl)methyl]phenol

Database IDs

• MDL Number: MFCD00123322
• PubChem SID: 162070146
• PubChem CID: 2779463

CALCULATED PROPERTIES

• Acid pKa: 7.732407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.679693
• LogD (pH = 7.4): 5.180253
• Log P: 5.5458646
• Molar Refractivity: 126.0741 cm^3
• Polarizability: 49.877563 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false