1-(2,2,2-trifluoroethoxy)hex-5-en-3-one

C8H11F3O2 — CID 103146887

IUPAC1-(2,2,2-trifluoroethoxy)hex-5-en-3-one
SMILESC=CCC(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-2-3-7(12)4-5-13-6-8(9,10)11/h2H,1,3-6H2
InChIKeyXWXVXRJREFSMOE-UHFFFAOYSA-N
MW196.17 g/mol
LogP2.10
Rot. Bonds6

About 1-(2,2,2-trifluoroethoxy)hex-5-en-3-one

1-(2,2,2-trifluoroethoxy)hex-5-en-3-one (PubChem CID 103146887) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxy)hex-5-en-3-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxy)hex-5-en-3-one
PubChem CID103146887
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name1-(2,2,2-trifluoroethoxy)hex-5-en-3-one
SMILESC=CCC(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-2-3-7(12)4-5-13-6-8(9,10)11/h2H,1,3-6H2
InChIKeyXWXVXRJREFSMOE-UHFFFAOYSA-N
XLogP2.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(3,3,4,4,5,5,6,6,6-Nonafluorohexoxy)pent-1-en-3-one
CID 157152268
5-(2,2,3,3,4,4,4-Heptafluorobutoxy)pent-1-en-3-one
CID 157414129
1-(2,2,2-Trifluoroethoxy)hept-6-en-3-one
CID 103146921
5-(2,2,2-Trifluoroethoxy)pent-1-en-3-one
CID 103146948
1-(2,2,2-Trifluoroethoxy)oct-7-en-3-one
CID 103146988
1-(2,2-Difluoroethoxy)hex-5-en-3-one
CID 103147195
1-(2,2-Difluoroethoxy)hept-6-en-3-one
CID 103147241
5-(2,2-Difluoroethoxy)pent-1-en-3-one
CID 103147273
1-(2,2-Difluoroethoxy)oct-7-en-3-one
CID 103147323
1-(2,2,2-Trifluoroethoxy)hex-5-en-2-one
CID 103214142
1-Ethoxy-5-hexen-3-one
CID 12644184
1-Propoxyhex-5-en-3-one
CID 105083117

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxy)hex-5-en-3-one?
The IUPAC name of 1-(2,2,2-trifluoroethoxy)hex-5-en-3-one (CID 103146887) is 1-(2,2,2-trifluoroethoxy)hex-5-en-3-one.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxy)hex-5-en-3-one?
The canonical SMILES for 1-(2,2,2-trifluoroethoxy)hex-5-en-3-one is C=CCC(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethoxy)hex-5-en-3-one?
The InChIKey is XWXVXRJREFSMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-2-3-7(12)4-5-13-6-8(9,10)11/h2H,1,3-6H2.
What are the key properties of 1-(2,2,2-trifluoroethoxy)hex-5-en-3-one?
1-(2,2,2-trifluoroethoxy)hex-5-en-3-one has a molecular weight of 196.17 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxy)hex-5-en-3-one is sourced from PubChem (CID 103146887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).