5-(bromodifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

• ChemBase ID: 798947
• Molecular Formular: C6H7BrF2N2
• Molecular Mass: 225.0339864
• Monoisotopic Mass: 223.97606667
• SMILES: N1CCN=C(C=C1)C(F)(F)Br
• Canonical SMILES: FC(C1=NCCNC=C1)(Br)F
• InChI: InChI=1S/C6H7BrF2N2/c7-6(8,9)5-1-2-10-3-4-11-5/h1-2,10H,3-4H2
• InChIKey: IPUCTGVSOAFIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromodifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
• IUPAC Traditional name: 5-(bromodifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
• Synonyms: 5-(bromodifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

Database IDs

• CAS Number: 207113-14-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0803488
• LogD (pH = 7.4): 1.6084033
• Log P: 1.6217605
• Molar Refractivity: 42.8906 cm^3
• Polarizability: 15.353853 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%