1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea

• ChemBase ID: 666025
• Molecular Formular: C13H13F5N2O2
• Molecular Mass: 324.246536
• Monoisotopic Mass: 324.08971877
• SMILES: c1(C(F)(F)F)c(cc(NC(=O)NCC2(COC2)C)c(c1)F)F
• Canonical SMILES: O=C(Nc1cc(F)c(cc1F)C(F)(F)F)NCC1(C)COC1
• InChI: InChI=1S/C13H13F5N2O2/c1-12(5-22-6-12)4-19-11(21)20-10-3-8(14)7(2-9(10)15)13(16,17)18/h2-3H,4-6H2,1H3,(H2,19,20,21)
• InChIKey: MJQGHMGCCJWDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea
• IUPAC Traditional name: 1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[(3-methyloxetan-3-yl)methyl]urea
• Synonyms: N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-N'-[(3-methyloxetan-3-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.270806
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4868038
• LogD (pH = 7.4): 2.4867487
• Log P: 2.4868042
• Molar Refractivity: 69.0825 cm^3
• Polarizability: 24.647636 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 2
• Log P: 2.61
• LOG S: -3.79