tert-butyl 7,8-difluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

• ChemBase ID: 285867
• Molecular Formular: C14H18F2N2O2
• Molecular Mass: 284.3017264
• Monoisotopic Mass: 284.13363427
• SMILES: C(=O)(N1Cc2c(cc(c(c2)F)F)NCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCNc2c(C1)cc(F)c(c2)F)OC(C)(C)C
• InChI: InChI=1S/C14H18F2N2O2/c1-14(2,3)20-13(19)18-5-4-17-12-7-11(16)10(15)6-9(12)8-18/h6-7,17H,4-5,8H2,1-3H3
• InChIKey: KUQPHGDOUZLBTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7,8-difluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate
• IUPAC Traditional name: tert-butyl 7,8-difluoro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
• Synonyms: tert-butyl 7,8-difluoro-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-4-carboxylate

Database IDs

• MDL Number: MFCD21334168
• PubChem SID: 180671398
• PubChem CID: 73994775

CALCULATED PROPERTIES

• Acid pKa: 19.94139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3997166
• LogD (pH = 7.4): 2.401423
• Log P: 2.4014447
• Molar Refractivity: 72.9587 cm^3
• Polarizability: 26.814857 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.649

Product Information

• Purity: 95%