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

• ChemBase ID: 50237
• Molecular Formular: C15H12F3NO3
• Molecular Mass: 311.2558896
• Monoisotopic Mass: 311.07692791
• SMILES: c1(c(Oc2cc(C(F)(F)F)ccc2)ccc(c1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(N)ccc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO3/c1-21-14(20)12-8-10(19)5-6-13(12)22-11-4-2-3-9(7-11)15(16,17)18/h2-8H,19H2,1H3
• InChIKey: BMMQGMNOLJNMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09054797
• PubChem SID: 162055000
• PubChem CID: 53410629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5251253
• LogD (pH = 7.4): 3.5259223
• Log P: 3.5259326
• Molar Refractivity: 74.9982 cm^3
• Polarizability: 27.36519 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