2,4,5-trifluoro-3-methoxyaniline

• ChemBase ID: 99770
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: Nc1c(c(c(c(c1)F)F)OC)F
• Canonical SMILES: COc1c(F)c(N)cc(c1F)F
• InChI: InChI=1S/C7H6F3NO/c1-12-7-5(9)3(8)2-4(11)6(7)10/h2H,11H2,1H3
• InChIKey: SESHQEGOVPUXAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluoro-3-methoxyaniline
• IUPAC Traditional name: 2,4,5-trifluoro-3-methoxyaniline
• Synonyms: 3-Methoxy-2,4,5-trifluoroaniline

Database IDs

• MDL Number: MFCD03094442
• PubChem SID: 162086019
• PubChem CID: 2775277

CALCULATED PROPERTIES

• Acid pKa: 17.43098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4147446
• LogD (pH = 7.4): 1.4147543
• Log P: 1.4147544
• Molar Refractivity: 37.8708 cm^3
• Polarizability: 13.363414 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant