methyl 3-(aminomethyl)-4-(trifluoromethoxy)benzoate

• ChemBase ID: 289006
• Molecular Formular: C10H10F3NO3
• Molecular Mass: 249.1865096
• Monoisotopic Mass: 249.06127785
• SMILES: O=C(OC)c1ccc(OC(F)(F)F)c(CN)c1
• Canonical SMILES: COC(=O)c1ccc(c(c1)CN)OC(F)(F)F
• InChI: InChI=1S/C10H10F3NO3/c1-16-9(15)6-2-3-8(7(4-6)5-14)17-10(11,12)13/h2-4H,5,14H2,1H3
• InChIKey: CRDLSXWMAFDDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(aminomethyl)-4-(trifluoromethoxy)benzoate
• IUPAC Traditional name: methyl 3-(aminomethyl)-4-(trifluoromethoxy)benzoate
• Synonyms: Methyl 3-(aminomethyl)-4-(trifluoromethoxy)benzoate

Database IDs

• CAS Number: 1263280-11-0
• MDL Number: MFCD12924845
• PubChem SID: 180674537
• PubChem CID: 46835526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26138717
• LogD (pH = 7.4): 1.2493341
• Log P: 2.5336027
• Molar Refractivity: 49.627 cm^3
• Polarizability: 20.118282 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%