5-(2-chloroacetyl)-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

• ChemBase ID: 253094
• Molecular Formular: C12H10ClF3N2O2
• Molecular Mass: 306.6682096
• Monoisotopic Mass: 306.03828991
• SMILES: N1(C(C(F)(F)F)CC(=O)Nc2c1cccc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1c2ccccc2NC(=O)CC1C(F)(F)F
• InChI: InChI=1S/C12H10ClF3N2O2/c13-6-11(20)18-8-4-2-1-3-7(8)17-10(19)5-9(18)12(14,15)16/h1-4,9H,5-6H2,(H,17,19)
• InChIKey: ABQWGXXZGDJLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroacetyl)-4-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
• IUPAC Traditional name: 5-(2-chloroacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• Synonyms: 5-(chloroacetyl)-4-(trifluoromethyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one

Database IDs

• MDL Number: MFCD08691351
• PubChem SID: 164309004
• PubChem CID: 16227616

CALCULATED PROPERTIES

• Acid pKa: 12.803453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8032814
• LogD (pH = 7.4): 1.8032799
• Log P: 1.8032815
• Molar Refractivity: 66.9137 cm^3
• Polarizability: 24.451223 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.227

Product Information

• Purity: 95%