1,1,3,4,4,4-hexafluoro-3-(trifluoromethoxy)but-1-ene

C5HF9O — CID 139798169

IUPAC1,1,3,4,4,4-hexafluoro-3-(trifluoromethoxy)but-1-ene
SMILESFC(F)=CC(F)(OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C5HF9O/c6-2(7)1-3(8,4(9,10)11)15-5(12,13)14/h1H
InChIKeySZMINECIAMRVIQ-UHFFFAOYSA-N
MW248.04 g/mol
LogP3.53
Rot. Bonds2

About 1,1,3,4,4,4-hexafluoro-3-(trifluoromethoxy)but-1-ene

1,1,3,4,4,4-hexafluoro-3-(trifluoromethoxy)but-1-ene (PubChem CID 139798169) has the molecular formula C5HF9O and a molecular weight of 248.04 g/mol. Its IUPAC name is 1,1,3,4,4,4-hexafluoro-3-(trifluoromethoxy)but-1-ene.

Molecular Properties

Compound Name1,1,3,4,4,4-hexafluoro-3-(trifluoromethoxy)but-1-ene
PubChem CID139798169
Molecular FormulaC5HF9O
Molecular Weight248.04 g/mol
Exact Mass247.99
IUPAC Name1,1,3,4,4,4-hexafluoro-3-(trifluoromethoxy)but-1-ene
SMILESFC(F)=CC(F)(OC(F)(F)F)C(F)(F)F
InChIInChI=1S/C5HF9O/c6-2(7)1-3(8,4(9,10)11)15-5(12,13)14/h1H
InChIKeySZMINECIAMRVIQ-UHFFFAOYSA-N
XLogP3.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.04
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,4,4,4-hexafluoro-3-(trifluoromethoxy)but-1-ene?
The IUPAC name of 1,1,3,4,4,4-hexafluoro-3-(trifluoromethoxy)but-1-ene (CID 139798169) is 1,1,3,4,4,4-hexafluoro-3-(trifluoromethoxy)but-1-ene.
What is the SMILES notation for 1,1,3,4,4,4-hexafluoro-3-(trifluoromethoxy)but-1-ene?
The canonical SMILES for 1,1,3,4,4,4-hexafluoro-3-(trifluoromethoxy)but-1-ene is FC(F)=CC(F)(OC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,3,4,4,4-hexafluoro-3-(trifluoromethoxy)but-1-ene?
The InChIKey is SZMINECIAMRVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF9O/c6-2(7)1-3(8,4(9,10)11)15-5(12,13)14/h1H.
What are the key properties of 1,1,3,4,4,4-hexafluoro-3-(trifluoromethoxy)but-1-ene?
1,1,3,4,4,4-hexafluoro-3-(trifluoromethoxy)but-1-ene has a molecular weight of 248.04 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,4,4,4-hexafluoro-3-(trifluoromethoxy)but-1-ene is sourced from PubChem (CID 139798169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).