2,2-difluoro-1,3-dimethyl-1,3-diazinane

• ChemBase ID: 93347
• Molecular Formular: C6H12F2N2
• Molecular Mass: 150.1696864
• Monoisotopic Mass: 150.09685483
• SMILES: N1(C(N(CCC1)C)(F)F)C
• Canonical SMILES: CN1CCCN(C1(F)F)C
• InChI: InChI=1S/C6H12F2N2/c1-9-4-3-5-10(2)6(9,7)8/h3-5H2,1-2H3
• InChIKey: DDPCCLZKQGMFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-1,3-dimethyl-1,3-diazinane
• IUPAC Traditional name: 2,2-difluoro-1,3-dimethyl-1,3-diazinane
• Synonyms: 2,2-Difluoro-1,3-dimethylhexahydropyrimidine

Database IDs

• MDL Number: MFCD03788483
• PubChem SID: 162080032
• PubChem CID: 2779125

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6000941
• LogD (pH = 7.4): 1.6000941
• Log P: 1.6000941
• Molar Refractivity: 33.783 cm^3
• Polarizability: 13.616844 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant