methyl 4-[4-amino-2-(trifluoromethyl)phenoxy]benzoate

• ChemBase ID: 20229
• Molecular Formular: C15H12F3NO3
• Molecular Mass: 311.2558896
• Monoisotopic Mass: 311.07692791
• SMILES: c1(C(F)(F)F)c(Oc2ccc(C(=O)OC)cc2)ccc(c1)N
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C15H12F3NO3/c1-21-14(20)9-2-5-11(6-3-9)22-13-7-4-10(19)8-12(13)15(16,17)18/h2-8H,19H2,1H3
• InChIKey: CTZCJJXKUDTCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-amino-2-(trifluoromethyl)phenoxy]benzoate
• IUPAC Traditional name: methyl 4-[4-amino-2-(trifluoromethyl)phenoxy]benzoate
• Synonyms: Methyl 4-[4-amino-2-(trifluoromethyl)phenoxy]-benzoate

Database IDs

• MDL Number: MFCD08688155
• PubChem SID: 160983536
• PubChem CID: 26189815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5228353
• LogD (pH = 7.4): 3.5258934
• Log P: 3.5259326
• Molar Refractivity: 74.9982 cm^3
• Polarizability: 27.363125 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false