3-(2,3-dihydroxypropyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea

• ChemBase ID: 766643
• Molecular Formular: C12H14F4N2O3
• Molecular Mass: 310.2447728
• Monoisotopic Mass: 310.0940552
• SMILES: c1(C(F)(F)F)c(c(NC(=O)N(CC(O)CO)C)ccc1)F
• Canonical SMILES: OCC(CN(C(=O)Nc1cccc(c1F)C(F)(F)F)C)O
• InChI: InChI=1S/C12H14F4N2O3/c1-18(5-7(20)6-19)11(21)17-9-4-2-3-8(10(9)13)12(14,15)16/h2-4,7,19-20H,5-6H2,1H3,(H,17,21)
• InChIKey: XUTCRRUDNMXJPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydroxypropyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
• IUPAC Traditional name: 3-(2,3-dihydroxypropyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
• Synonyms: N-(2,3-dihydroxypropyl)-N'-[2-fluoro-3-(trifluoromethyl)phenyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.338316
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0248756
• LogD (pH = 7.4): 1.0248287
• Log P: 1.0248762
• Molar Refractivity: 67.836 cm^3
• Polarizability: 24.308142 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.1
• LOG S: -2.4
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5