2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane

C16H16F4O3S — CID 20692922

IUPAC2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane
SMILESCSC1COC(/C=C/C=C/c2cc(F)cc(OC(F)(F)F)c2)OC1
InChIInChI=1S/C16H16F4O3S/c1-24-14-9-21-15(22-10-14)5-3-2-4-11-6-12(17)8-13(7-11)23-16(18,19)20/h2-8,14-15H,9-10H2,1H3/b4-2+,5-3+
InChIKeyVZLDQBLOJXMUII-ZUVMSYQZSA-N
MW364.36 g/mol
LogP4.40
Rot. Bonds5

About 2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane

2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane (PubChem CID 20692922) has the molecular formula C16H16F4O3S and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane.

Molecular Properties

Compound Name2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane
PubChem CID20692922
Molecular FormulaC16H16F4O3S
Molecular Weight364.36 g/mol
Exact Mass364.08
IUPAC Name2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane
SMILESCSC1COC(/C=C/C=C/c2cc(F)cc(OC(F)(F)F)c2)OC1
InChIInChI=1S/C16H16F4O3S/c1-24-14-9-21-15(22-10-14)5-3-2-4-11-6-12(17)8-13(7-11)23-16(18,19)20/h2-8,14-15H,9-10H2,1H3/b4-2+,5-3+
InChIKeyVZLDQBLOJXMUII-ZUVMSYQZSA-N
XLogP4.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate
CID 18363337
3-[(E)-2-cyclopropylethenyl]-5-(trifluoromethoxy)benzaldehyde
CID 122476271
(2R,3R)-3-[[2-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10792398
1-fluoro-3-propyl-5-(trifluoromethoxy)benzene
CID 142581036
(5E)-5-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87403527
[[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]thiourea
CID 168535159
3-[3-fluoro-5-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 135124752
N-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]aniline
CID 169382672
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 6481116
1-[(Z)-prop-1-enyl]-3-(trifluoromethoxy)benzene
CID 89117521
3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)benzaldehyde
CID 141172743
5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane
CID 20692988

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane?
The IUPAC name of 2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane (CID 20692922) is 2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane.
What is the SMILES notation for 2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane?
The canonical SMILES for 2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane is CSC1COC(/C=C/C=C/c2cc(F)cc(OC(F)(F)F)c2)OC1.
What is the InChIKey of 2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane?
The InChIKey is VZLDQBLOJXMUII-ZUVMSYQZSA-N. The full InChI is InChI=1S/C16H16F4O3S/c1-24-14-9-21-15(22-10-14)5-3-2-4-11-6-12(17)8-13(7-11)23-16(18,19)20/h2-8,14-15H,9-10H2,1H3/b4-2+,5-3+.
What are the key properties of 2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane?
2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane has a molecular weight of 364.36 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane is sourced from PubChem (CID 20692922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).