2,3-difluoro-4-(trifluoromethyl)aniline

• ChemBase ID: 97118
• Molecular Formular: C7H4F5N
• Molecular Mass: 197.105376
• Monoisotopic Mass: 197.02639023
• SMILES: Nc1c(c(c(cc1)C(F)(F)F)F)F
• Canonical SMILES: Nc1ccc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C7H4F5N/c8-5-3(7(10,11)12)1-2-4(13)6(5)9/h1-2H,13H2
• InChIKey: RRTVKWPCWJVMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 123950-46-9
• MDL Number: MFCD00236206
• PubChem SID: 162083735
• PubChem CID: 2735902

CALCULATED PROPERTIES

• Acid pKa: 17.701576
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3075595
• LogD (pH = 7.4): 2.3075721
• Log P: 2.3075721
• Molar Refractivity: 37.1649 cm^3
• Polarizability: 12.559751 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant