4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine

• ChemBase ID: 80012
• Molecular Formular: C16H12Cl4N2
• Molecular Mass: 374.09188
• Monoisotopic Mass: 371.97545911
• SMILES: N1=C(c2ccc(cc2)Cl)CC(C(Cl)(Cl)Cl)Nc2ccccc12
• Canonical SMILES: Clc1ccc(cc1)C1=Nc2ccccc2NC(C1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C16H12Cl4N2/c17-11-7-5-10(6-8-11)14-9-15(16(18,19)20)22-13-4-2-1-3-12(13)21-14/h1-8,15,22H,9H2
• InChIKey: SNHMOUTVZLFRSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-(trichloromethyl)-4,5-dihydro-3H-1,5-benzodiazepine
• Synonyms: 4-(4-chlorophenyl)-2-(trichloromethyl)-2,3-dihydro-1H-1,5-benzodiazepine

Database IDs

• MDL Number: MFCD00275365
• PubChem SID: 162067132
• PubChem CID: 2775717

CALCULATED PROPERTIES

• Acid pKa: 11.9476795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.342554
• LogD (pH = 7.4): 5.342725
• Log P: 5.3427396
• Molar Refractivity: 97.97 cm^3
• Polarizability: 35.818855 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false