3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-yne

• ChemBase ID: 93610
• Molecular Formular: C5HF7
• Molecular Mass: 194.0502624
• Monoisotopic Mass: 193.99664757
• SMILES: FC(F)(F)C(C(F)(F)F)(C#C)F
• Canonical SMILES: C#CC(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C5HF7/c1-2-3(6,4(7,8)9)5(10,11)12/h1H
• InChIKey: XVWWKXCMZXAERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-yne
• IUPAC Traditional name: 3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-yne
• Synonyms: 3,4,4,4-Tetrafluoro-3-(trifluoromethyl)but-1-yne; (Perfluoroisopropyl)acetylene; 1H-Heptafluoro(3-methylbut-1-yne)

Database IDs

• CAS Number: 24690-53-7
• MDL Number: MFCD00155982
• PubChem SID: 162080295
• PubChem CID: 2782616

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.494326
• LogD (pH = 7.4): 2.494326
• Log P: 2.494326
• Molar Refractivity: 24.6094 cm^3
• Polarizability: 8.743292 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 23°C

Safety Information

• Storage Warning: Irritant/Keep Cold