[(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene

C13H13F3O — CID 10728849

IUPAC[(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene
SMILESCCO/C=C(\C=C\c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F3O/c1-2-17-10-12(13(14,15)16)9-8-11-6-4-3-5-7-11/h3-10H,2H2,1H3/b9-8+,12-10+
InChIKeyXCYQGUVJMWFUAW-CDKJVOIVSA-N
MW242.24 g/mol
LogP4.18
Rot. Bonds4

About [(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene

[(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene (PubChem CID 10728849) has the molecular formula C13H13F3O and a molecular weight of 242.24 g/mol. Its IUPAC name is [(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene.

Molecular Properties

Compound Name[(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene
PubChem CID10728849
Molecular FormulaC13H13F3O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name[(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene
SMILESCCO/C=C(\C=C\c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H13F3O/c1-2-17-10-12(13(14,15)16)9-8-11-6-4-3-5-7-11/h3-10H,2H2,1H3/b9-8+,12-10+
InChIKeyXCYQGUVJMWFUAW-CDKJVOIVSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 54.18
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

Ethyl styryl ether
CID 5383414
Benzene, (2-methoxyethenyl)-
CID 5368493
Styryl acetate
CID 5960065
(2,2-Difluoropropyl)benzene
CID 285390
1-(Difluoromethyl)-4-methylbenzene
CID 14917270
Ethenol, 2-phenyl-, 1-acetate
CID 5380647
(3-Methoxy-1-propenyl)benzene
CID 5462920
(1,1-Difluoroethyl)benzene
CID 10942535
Triethoxy(4-(trifluoromethyl)phenyl)silane
CID 11858742
[(Z)-2-phenylprop-1-enyl] trifluoromethanesulfonate
CID 3003900
2-(Difluoromethoxy)ethylbenzene
CID 68508698
(1,1,2,2-Tetrafluoro-butyl)-benzene
CID 10262376

Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene?
The IUPAC name of [(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene (CID 10728849) is [(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene.
What is the SMILES notation for [(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene?
The canonical SMILES for [(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene is CCO/C=C(\C=C\c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene?
The InChIKey is XCYQGUVJMWFUAW-CDKJVOIVSA-N. The full InChI is InChI=1S/C13H13F3O/c1-2-17-10-12(13(14,15)16)9-8-11-6-4-3-5-7-11/h3-10H,2H2,1H3/b9-8+,12-10+.
What are the key properties of [(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene?
[(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene has a molecular weight of 242.24 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-4-ethoxy-3-(trifluoromethyl)buta-1,3-dienyl]benzene is sourced from PubChem (CID 10728849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).