1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-methylhydrazine

• ChemBase ID: 95627
• Molecular Formular: C8H7F3N4O4
• Molecular Mass: 280.1607896
• Monoisotopic Mass: 280.04193938
• SMILES: [N+](=O)(c1c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])N(N)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1N(N)C)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C8H7F3N4O4/c1-13(12)7-5(14(16)17)2-4(8(9,10)11)3-6(7)15(18)19/h2-3H,12H2,1H3
• InChIKey: YHMPPBDUKOFCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-methylhydrazine
• IUPAC Traditional name: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-methylhydrazine
• Synonyms: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-methylhydrazine

Database IDs

• MDL Number: MFCD01935181
• PubChem SID: 162082276
• PubChem CID: 2780128

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.116771
• LogD (pH = 7.4): 2.1689143
• Log P: 2.1696215
• Molar Refractivity: 70.1931 cm^3
• Polarizability: 20.182713 Å^3
• Polar Surface Area: 120.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true