7-fluoro-1-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

• ChemBase ID: 278139
• Molecular Formular: C10H13FN2
• Molecular Mass: 180.2220232
• Monoisotopic Mass: 180.10627665
• SMILES: c12c(N(CCCN2)C)ccc(c1)F
• Canonical SMILES: Fc1ccc2c(c1)NCCCN2C
• InChI: InChI=1S/C10H13FN2/c1-13-6-2-5-12-9-7-8(11)3-4-10(9)13/h3-4,7,12H,2,5-6H2,1H3
• InChIKey: QRCVKJZKISLVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982508
• PubChem SID: 164334049
• PubChem CID: 54594832

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5466887
• LogD (pH = 7.4): 1.5846977
• Log P: 1.5852045
• Molar Refractivity: 53.7932 cm^3
• Polarizability: 18.903927 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.498

Product Information

• Purity: 95%