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

C8H11F3O2 — CID 103214142

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

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

1-(2,2,2-trifluoroethoxy)hex-5-en-2-one (PubChem CID 103214142) 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-2-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxy)hex-5-en-2-one
PubChem CID103214142
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name1-(2,2,2-trifluoroethoxy)hex-5-en-2-one
SMILESC=CCCC(=O)COCC(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-2-3-4-7(12)5-13-6-8(9,10)11/h2H,1,3-6H2
InChIKeyAUOLDJWRFGAOMC-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3,3-difluoro-2-oxohex-5-enoate
CID 11790025
Ethyl 3,4-difluoro-2-oxohex-5-enoate
CID 175018827
1-(2,2,2-Trifluoroethoxy)hex-5-en-3-one
CID 103146887
1-(2,2-Difluoroethoxy)hex-5-en-3-one
CID 103147195
1-(2,2,2-Trifluoroethoxy)pent-4-en-2-one
CID 103213946
1-(2,2,2-Trifluoroethoxy)hept-6-en-2-one
CID 103214140
4-Methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one
CID 103214222
1-(2,2,3,3-Tetrafluoropropoxy)hept-6-en-2-one
CID 103473676
1-(2,2,3,3-Tetrafluoropropoxy)pent-4-en-2-one
CID 103473746
1-(2,2,3,3-Tetrafluoropropoxy)hex-5-en-2-one
CID 103473832
4-Methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one
CID 103473838
2-(Difluoromethoxy)-1,1,1,2-tetrafluorohept-6-en-3-one
CID 158008444

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxy)hex-5-en-2-one?
The IUPAC name of 1-(2,2,2-trifluoroethoxy)hex-5-en-2-one (CID 103214142) is 1-(2,2,2-trifluoroethoxy)hex-5-en-2-one.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxy)hex-5-en-2-one?
The canonical SMILES for 1-(2,2,2-trifluoroethoxy)hex-5-en-2-one is C=CCCC(=O)COCC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethoxy)hex-5-en-2-one?
The InChIKey is AUOLDJWRFGAOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-2-3-4-7(12)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-2-one?
1-(2,2,2-trifluoroethoxy)hex-5-en-2-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-2-one is sourced from PubChem (CID 103214142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).