methyl 2-amino-5-[3-(trifluoromethyl)phenyl]benzoate

• ChemBase ID: 264934
• Molecular Formular: C15H12F3NO2
• Molecular Mass: 295.2564896
• Monoisotopic Mass: 295.08201329
• SMILES: c1(cc(c2cc(C(F)(F)F)ccc2)ccc1N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1N)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO2/c1-21-14(20)12-8-10(5-6-13(12)19)9-3-2-4-11(7-9)15(16,17)18/h2-8H,19H2,1H3
• InChIKey: XTCKUBYLEGTIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-[3-(trifluoromethyl)phenyl]benzoate
• IUPAC Traditional name: methyl 2-amino-5-[3-(trifluoromethyl)phenyl]benzoate
• Synonyms: methyl 2-amino-5-[3-(trifluoromethyl)phenyl]benzoate

Database IDs

• MDL Number: MFCD09042312
• PubChem SID: 164320844
• PubChem CID: 16768681

CALCULATED PROPERTIES

• Acid pKa: 19.100138
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3228097
• LogD (pH = 7.4): 4.32287
• Log P: 4.3228707
• Molar Refractivity: 73.8936 cm^3
• Polarizability: 27.81678 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 4.929

Product Information

• Purity: 95%