3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxybenzoic acid

• ChemBase ID: 693143
• Molecular Formular: C13H14F3NO4
• Molecular Mass: 305.2497696
• Monoisotopic Mass: 305.08749259
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)OC)N(CC(F)(F)F)CC
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)N(CC(F)(F)F)CC
• InChI: InChI=1S/C13H14F3NO4/c1-3-17(7-13(14,15)16)11(18)8-4-9(12(19)20)6-10(5-8)21-2/h4-6H,3,7H2,1-2H3,(H,19,20)
• InChIKey: JIDFNCCPCDNVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxybenzoic acid
• IUPAC Traditional name: 3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxybenzoic acid
• Synonyms: 3-{[ethyl(2,2,2-trifluoroethyl)amino]carbonyl}-5-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6458814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23197258
• LogD (pH = 7.4): -1.2434204
• Log P: 2.083054
• Molar Refractivity: 68.8479 cm^3
• Polarizability: 24.93978 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -3.98
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6