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

• ChemBase ID: 94807
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: N1=C(CC(=O)Nc2c1cccc2)C(F)(F)F
• Canonical SMILES: O=C1CC(=Nc2c(N1)cccc2)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)8-5-9(16)15-7-4-2-1-3-6(7)14-8/h1-4H,5H2,(H,15,16)
• InChIKey: AVYUTTGUWVFRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-2,3-dihydro-1H-1,5-benzodiazepin-2-one
• IUPAC Traditional name: 4-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
• Synonyms: 1H-4-(Trifluoromethyl)-1,5-benzodiazepin-2(3H)-one 97%; 4-(trifluoromethyl)-1,3-dihydro-2H-1,5-benzodiazepin-2-one

Database IDs

• CAS Number: 2070-87-3
• MDL Number: MFCD00115015
• PubChem SID: 162081461
• PubChem CID: 535716

CALCULATED PROPERTIES

• Acid pKa: 12.21301
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.75365
• LogD (pH = 7.4): 2.7536452
• Log P: 2.7536516
• Molar Refractivity: 54.514 cm^3
• Polarizability: 18.306139 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.715

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%