2,4-difluoro-5-(trifluoromethyl)aniline

• ChemBase ID: 93145
• Molecular Formular: C7H4F5N
• Molecular Mass: 197.105376
• Monoisotopic Mass: 197.02639023
• SMILES: FC(c1c(cc(c(c1)N)F)F)(F)F
• Canonical SMILES: Fc1cc(F)c(cc1C(F)(F)F)N
• InChI: InChI=1S/C7H4F5N/c8-4-2-5(9)6(13)1-3(4)7(10,11)12/h1-2H,13H2
• InChIKey: FFQALBCXGPYQGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2,4-difluoro-5-(trifluoromethyl)aniline
• Synonyms: 5-Amino-2,4-difluorobenzotrifluoride; 2,4-Difluoro-5-(trifluoromethyl)aniline

Database IDs

• CAS Number: 261944-56-3
• MDL Number: MFCD01631613
• PubChem SID: 162079830
• PubChem CID: 2737649

CALCULATED PROPERTIES

• Acid pKa: 18.624128
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.307556
• LogD (pH = 7.4): 2.3075721
• Log P: 2.3075721
• Molar Refractivity: 37.1649 cm^3
• Polarizability: 12.561471 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4487

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95+%