5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane

C18H21F3O2 — CID 149357112

IUPAC5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
SMILESC=CC1COC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C18H21F3O2/c1-2-11-9-22-18(23-10-11)13-5-3-12(4-6-13)14-7-15(19)17(21)16(20)8-14/h2,7-8,11-13,18H,1,3-6,9-10H2
InChIKeyYHDYWUCUSDLKIU-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.55
Rot. Bonds3

About 5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane

5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane (PubChem CID 149357112) has the molecular formula C18H21F3O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
PubChem CID149357112
Molecular FormulaC18H21F3O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
SMILESC=CC1COC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C18H21F3O2/c1-2-11-9-22-18(23-10-11)13-5-3-12(4-6-13)14-7-15(19)17(21)16(20)8-14/h2,7-8,11-13,18H,1,3-6,9-10H2
InChIKeyYHDYWUCUSDLKIU-UHFFFAOYSA-N
XLogP4.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane
CID 20653842
5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]phenyl]cyclohexyl]-1,3-dioxane
CID 88978808
5-ethenyl-2-[4-[4-[2-[2-[4-[4-(5-ethenyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane
CID 140976217
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 150918398
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
5-(4-ethenylcyclohexyl)-1,3-difluoro-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 88993373
2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane
CID 54428874
2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane
CID 54191136
4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexan-1-amine
CID 152934815
4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde
CID 19039181
5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane
CID 88978863
5-[4-(4-ethenylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(1,2,2-trifluoroethenoxy)benzene
CID 162587787

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane (CID 149357112) is 5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane is C=CC1COC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1.
What is the InChIKey of 5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane?
The InChIKey is YHDYWUCUSDLKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O2/c1-2-11-9-22-18(23-10-11)13-5-3-12(4-6-13)14-7-15(19)17(21)16(20)8-14/h2,7-8,11-13,18H,1,3-6,9-10H2.
What are the key properties of 5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane?
5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane has a molecular weight of 326.36 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 149357112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).