methyl 2-{4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl}acetate

• ChemBase ID: 19777
• Molecular Formular: C16H14F3NO3
• Molecular Mass: 325.2824696
• Monoisotopic Mass: 325.09257797
• SMILES: C(c1cc(c(Oc2ccc(CC(=O)OC)cc2)cc1)N)(F)(F)F
• Canonical SMILES: COC(=O)Cc1ccc(cc1)Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C16H14F3NO3/c1-22-15(21)8-10-2-5-12(6-3-10)23-14-7-4-11(9-13(14)20)16(17,18)19/h2-7,9H,8,20H2,1H3
• InChIKey: ZZINCNMJRZHIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl}acetate
• IUPAC Traditional name: methyl 2-{4-[2-amino-4-(trifluoromethyl)phenoxy]phenyl}acetate
• Synonyms: Methyl 2-{4-[2-amino-4-(trifluoromethyl)phenoxy]-phenyl}acetate

Database IDs

• MDL Number: MFCD08688157
• PubChem SID: 160983084
• PubChem CID: 26189410

CALCULATED PROPERTIES

• Acid pKa: 19.855087
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3059278
• LogD (pH = 7.4): 3.3060958
• Log P: 3.306098
• Molar Refractivity: 79.0496 cm^3
• Polarizability: 29.201475 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false