2,3,5,6-tetrafluoro-N,N-dimethyl-4-(trifluoromethyl)aniline

• ChemBase ID: 97937
• Molecular Formular: C9H6F7N
• Molecular Mass: 261.1394624
• Monoisotopic Mass: 261.03884674
• SMILES: N(c1c(c(c(c(c1F)F)C(F)(F)F)F)F)(C)C
• Canonical SMILES: CN(c1c(F)c(F)c(c(c1F)F)C(F)(F)F)C
• InChI: InChI=1S/C9H6F7N/c1-17(2)8-6(12)4(10)3(9(14,15)16)5(11)7(8)13/h1-2H3
• InChIKey: OAFFGWRKXBLIDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoro-N,N-dimethyl-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-N,N-dimethyl-4-(trifluoromethyl)aniline
• Synonyms: 4-Dimethylaminoheptafluorotoluene

Database IDs

• CAS Number: 28012-10-4
• MDL Number: MFCD00168593
• PubChem SID: 162084415
• PubChem CID: 2782522

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5299459
• LogD (pH = 7.4): 3.5299459
• Log P: 3.5299459
• Molar Refractivity: 47.3259 cm^3
• Polarizability: 16.018206 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-37°C

Safety Information

• Storage Warning: Irritant