N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)aniline

• ChemBase ID: 238586
• Molecular Formular: C9H7F6N
• Molecular Mass: 243.1489992
• Monoisotopic Mass: 243.04826855
• SMILES: C(c1ccc(NCC(F)(F)F)cc1)(F)(F)F
• Canonical SMILES: FC(CNc1ccc(cc1)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H7F6N/c10-8(11,12)5-16-7-3-1-6(2-4-7)9(13,14)15/h1-4,16H,5H2
• InChIKey: VQCQCATYEGLYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)aniline
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)aniline
• Synonyms: N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD11152022
• PubChem SID: 164294496
• PubChem CID: 24826942

CALCULATED PROPERTIES

• Acid pKa: 15.60005
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.278949
• LogD (pH = 7.4): 3.2789683
• Log P: 3.2789686
• Molar Refractivity: 47.6756 cm^3
• Polarizability: 16.104437 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.846

Product Information

• Purity: 95%