4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-yne

• ChemBase ID: 100908
• Molecular Formular: C8HF13
• Molecular Mass: 344.0727816
• Monoisotopic Mass: 343.98706689
• SMILES: FC(C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C#C)(F)F
• Canonical SMILES: C#CC(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8HF13/c1-2-3(6(13,14)15,7(16,17)18)4(9,10)5(11,12)8(19,20)21/h1H
• InChIKey: UEYXJPFQJDFMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-yne
• IUPAC Traditional name: 4,4,5,5,6,6,6-heptafluoro-3,3-bis(trifluoromethyl)hex-1-yne
• Synonyms: 3,3-Bis(trifluoromethyl)-4,4,5,5,6,6,6-heptafluorohex-1-yne; 1H-Perfluoro(3,3-dimethylhex-1-yne)

Database IDs

• MDL Number: MFCD00155807
• PubChem SID: 162087435
• PubChem CID: 2774857

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5164785
• LogD (pH = 7.4): 4.5164785
• Log P: 4.5164785
• Molar Refractivity: 39.825 cm^3
• Polarizability: 14.482646 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant