methyl 4-amino-3-(2,2,2-trifluoroethoxy)benzoate

• ChemBase ID: 269733
• Molecular Formular: C10H10F3NO3
• Molecular Mass: 249.1865096
• Monoisotopic Mass: 249.06127785
• SMILES: C(COc1cc(C(=O)OC)ccc1N)(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(c(c1)OCC(F)(F)F)N
• InChI: InChI=1S/C10H10F3NO3/c1-16-9(15)6-2-3-7(14)8(4-6)17-5-10(11,12)13/h2-4H,5,14H2,1H3
• InChIKey: OYZHTBVZZYAWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-(2,2,2-trifluoroethoxy)benzoate
• IUPAC Traditional name: methyl 4-amino-3-(2,2,2-trifluoroethoxy)benzoate
• Synonyms: methyl 4-amino-3-(2,2,2-trifluoroethoxy)benzoate

Database IDs

• MDL Number: MFCD12410243
• PubChem SID: 164325643
• PubChem CID: 43380195

CALCULATED PROPERTIES

• Acid pKa: 19.690504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9448063
• LogD (pH = 7.4): 1.9452165
• Log P: 1.9452218
• Molar Refractivity: 54.697 cm^3
• Polarizability: 19.785378 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.422

Product Information

• Purity: 95%