(2,2,2-trifluoroethyl)(3,3,3-trifluoropropylidene)amine

• ChemBase ID: 98901
• Molecular Formular: C5H5F6N
• Molecular Mass: 193.0903192
• Monoisotopic Mass: 193.03261849
• SMILES: N(=C\CC(F)(F)F)/CC(F)(F)F
• Canonical SMILES: FC(C/N=C/CC(F)(F)F)(F)F
• InChI: InChI=1S/C5H5F6N/c6-4(7,8)1-2-12-3-5(9,10)11/h2H,1,3H2
• InChIKey: PBUMZWRGZRIUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2,2-trifluoroethyl)(3,3,3-trifluoropropylidene)amine
• IUPAC Traditional name: (2,2,2-trifluoroethyl)(3,3,3-trifluoropropylidene)amine
• Synonyms: 2,2,2-Trifluoro-N-(3,3,3-trifluoropropylidene)ethylamine; 3-Aza-1,1,1,6,6,6-hexafluoro-hex-3-ene; 3-Aza-1,4-di(trifluoromethyl)but-2-ene 97+%

Database IDs

• PubChem SID: 162105218
• PubChem CID: 45075667

CALCULATED PROPERTIES

• Acid pKa: 12.2202015
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8743676
• LogD (pH = 7.4): 1.8744274
• Log P: 1.8744348
• Molar Refractivity: 29.6816 cm^3
• Polarizability: 10.320954 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant