1,1,1,4,4,4-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)butane

C7H5F9O — CID 58860327

IUPAC1,1,1,4,4,4-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)butane
SMILESC=C(F)C(F)(F)OC(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F9O/c1-3(8)7(15,16)17-4(6(12,13)14)2-5(9,10)11/h4H,1-2H2
InChIKeyAAKQDOIVZFMOEK-UHFFFAOYSA-N
MW276.10 g/mol
LogP3.96
Rot. Bonds4

About 1,1,1,4,4,4-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)butane

1,1,1,4,4,4-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)butane (PubChem CID 58860327) has the molecular formula C7H5F9O and a molecular weight of 276.10 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)butane.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)butane
PubChem CID58860327
Molecular FormulaC7H5F9O
Molecular Weight276.10 g/mol
Exact Mass276.02
IUPAC Name1,1,1,4,4,4-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)butane
SMILESC=C(F)C(F)(F)OC(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F9O/c1-3(8)7(15,16)17-4(6(12,13)14)2-5(9,10)11/h4H,1-2H2
InChIKeyAAKQDOIVZFMOEK-UHFFFAOYSA-N
XLogP3.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.10
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)butane?
The IUPAC name of 1,1,1,4,4,4-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)butane (CID 58860327) is 1,1,1,4,4,4-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)butane.
What is the SMILES notation for 1,1,1,4,4,4-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)butane?
The canonical SMILES for 1,1,1,4,4,4-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)butane is C=C(F)C(F)(F)OC(CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)butane?
The InChIKey is AAKQDOIVZFMOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F9O/c1-3(8)7(15,16)17-4(6(12,13)14)2-5(9,10)11/h4H,1-2H2.
What are the key properties of 1,1,1,4,4,4-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)butane?
1,1,1,4,4,4-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)butane has a molecular weight of 276.10 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluoro-2-(1,1,2-trifluoroprop-2-enoxy)butane is sourced from PubChem (CID 58860327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).