3-(2,2,2-trifluoroethoxy)hepta-2,4-diene

C9H13F3O — CID 91263829

IUPAC3-(2,2,2-trifluoroethoxy)hepta-2,4-diene
SMILESCC=C(C=CCC)OCC(F)(F)F
InChIInChI=1S/C9H13F3O/c1-3-5-6-8(4-2)13-7-9(10,11)12/h4-6H,3,7H2,1-2H3
InChIKeyVEWZHTYRTGZCQA-UHFFFAOYSA-N
MW194.20 g/mol
LogP3.44
Rot. Bonds4

About 3-(2,2,2-trifluoroethoxy)hepta-2,4-diene

3-(2,2,2-trifluoroethoxy)hepta-2,4-diene (PubChem CID 91263829) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)hepta-2,4-diene.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)hepta-2,4-diene
PubChem CID91263829
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name3-(2,2,2-trifluoroethoxy)hepta-2,4-diene
SMILESCC=C(C=CCC)OCC(F)(F)F
InChIInChI=1S/C9H13F3O/c1-3-5-6-8(4-2)13-7-9(10,11)12/h4-6H,3,7H2,1-2H3
InChIKeyVEWZHTYRTGZCQA-UHFFFAOYSA-N
XLogP3.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(Difluoromethoxy)cyclohexa-1,3-diene
CID 18363256
2-(1,1,2,2-Tetrafluoroethoxy)cyclohexa-1,3-diene
CID 18427019
6-(1,1,2,2,3,3,3-heptafluoropropyl)-2H-pyran
CID 20427195
2,6-bis(trifluoromethyl)-2H-pyran
CID 22022752
1-Trifluoromethyl-1-ethoxy-1,4-pentadiene
CID 54194461
5-methylidene-2-(trifluoromethyl)-2H-furan
CID 68253835
5-Ethoxy-1,5-difluorocyclohexa-1,3-diene
CID 68810600
5-Ethoxy-5,6-difluorocyclohexa-1,3-diene
CID 70399735
(5E)-6-ethylidene-5-[(Z)-1-methoxybut-2-enylidene]-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 71122739
Lithium 1-ethoxy-3-(trifluoromethyl)benzene-2-ide
CID 88361979
(2E,4Z)-6-iodo-3-(trifluoromethoxy)hepta-2,4-diene
CID 88535524
(4Z)-5-ethoxy-6,6,6-trifluorohexa-1,4-diene
CID 88746907

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)hepta-2,4-diene?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)hepta-2,4-diene (CID 91263829) is 3-(2,2,2-trifluoroethoxy)hepta-2,4-diene.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)hepta-2,4-diene?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)hepta-2,4-diene is CC=C(C=CCC)OCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)hepta-2,4-diene?
The InChIKey is VEWZHTYRTGZCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O/c1-3-5-6-8(4-2)13-7-9(10,11)12/h4-6H,3,7H2,1-2H3.
What are the key properties of 3-(2,2,2-trifluoroethoxy)hepta-2,4-diene?
3-(2,2,2-trifluoroethoxy)hepta-2,4-diene has a molecular weight of 194.20 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)hepta-2,4-diene is sourced from PubChem (CID 91263829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).