{2-fluoro-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}methyl benzoate

• ChemBase ID: 169263
• Molecular Formular: C16H10F4N2O2
• Molecular Mass: 338.2564128
• Monoisotopic Mass: 338.06784045
• SMILES: c1c(ccc(c1F)COC(=O)c1ccccc1)C1(N=N1)C(F)(F)F
• Canonical SMILES: Fc1cc(ccc1COC(=O)c1ccccc1)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C16H10F4N2O2/c17-13-8-12(15(21-22-15)16(18,19)20)7-6-11(13)9-24-14(23)10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: UUVJYOBKDKCOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-fluoro-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}methyl benzoate
• IUPAC Traditional name: {2-fluoro-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl}methyl benzoate
• Synonyms: 2-Fluoro-4-(3-trifluoromethyl)-3H-diazirin-3-ylbenzyl Benzoate

Database IDs

• PubChem SID: 162263395
• PubChem CID: 71316884

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.134325
• LogD (pH = 7.4): 5.134325
• Log P: 5.134325
• Molar Refractivity: 76.5866 cm^3
• Polarizability: 28.116201 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator