3,5-difluoro-2-(trifluoromethyl)aniline

• ChemBase ID: 93816
• Molecular Formular: C7H4F5N
• Molecular Mass: 197.105376
• Monoisotopic Mass: 197.02639023
• SMILES: FC(c1c(cc(cc1F)F)N)(F)F
• Canonical SMILES: Fc1cc(N)c(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C7H4F5N/c8-3-1-4(9)6(5(13)2-3)7(10,11)12/h1-2H,13H2
• InChIKey: IISXXYSSIKCYFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 3,5-difluoro-2-(trifluoromethyl)aniline
• Synonyms: 3,5-Difluoro-2-(trifluoromethyl)aniline; 2-Amino-4,6-difluorobenzotrifluoride 98%

Database IDs

• CAS Number: 123973-33-1
• MDL Number: MFCD04972831
• PubChem SID: 162080481
• PubChem CID: 2783410

CALCULATED PROPERTIES

• Acid pKa: 17.791138
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3075695
• LogD (pH = 7.4): 2.3075721
• Log P: 2.3075721
• Molar Refractivity: 37.1649 cm^3
• Polarizability: 12.561409 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant