ethylidene(2,2,2-trifluoroethyl)amine

• ChemBase ID: 98800
• Molecular Formular: C4H6F3N
• Molecular Mass: 125.0923496
• Monoisotopic Mass: 125.04523386
• SMILES: FC(F)(F)C/N=C/C
• Canonical SMILES: C/C=N/CC(F)(F)F
• InChI: InChI=1S/C4H6F3N/c1-2-8-3-4(5,6)7/h2H,3H2,1H3
• InChIKey: LEKJNDHIFWVREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethylidene(2,2,2-trifluoroethyl)amine
• IUPAC Traditional name: ethylidene(2,2,2-trifluoroethyl)amine
• Synonyms: N-Ethylidene-2,2,2-trifluoroethylamine

Database IDs

• CAS Number: 80395-37-5
• PubChem SID: 162085165
• PubChem CID: 12769776

CALCULATED PROPERTIES

• Acid pKa: 12.222614
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8086235
• LogD (pH = 7.4): 0.8094546
• Log P: 0.80947185
• Molar Refractivity: 24.1222 cm^3
• Polarizability: 8.420777 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-74°C
• Density: 1.1
• Refractive Index: 1.3415

Safety Information

• Storage Warning: Flammable/Irritant