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

• ChemBase ID: 283946
• Molecular Formular: C9H10F2N2
• Molecular Mass: 184.1859064
• Monoisotopic Mass: 184.08120477
• SMILES: c12c(cc(c(c1)F)F)NCCCN2
• Canonical SMILES: Fc1cc2NCCCNc2cc1F
• InChI: InChI=1S/C9H10F2N2/c10-6-4-8-9(5-7(6)11)13-3-1-2-12-8/h4-5,12-13H,1-3H2
• InChIKey: XJFPSKRYBKYYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502032
• PubChem SID: 180669477
• PubChem CID: 54595809

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0354446
• LogD (pH = 7.4): 1.0918717
• Log P: 1.0926408
• Molar Refractivity: 49.7748 cm^3
• Polarizability: 16.82299 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.962

Product Information

• Purity: 95%