2-[2-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]cyclohexyl]ethyl]-1,3-dioxane

C21H26F4O3 — CID 86751781

IUPAC2-[2-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]cyclohexyl]ethyl]-1,3-dioxane
SMILESFc1cc(C=CC2CCC(CCC3OCCCO3)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C21H26F4O3/c22-18-14-17(8-10-19(18)28-21(23,24)25)7-6-15-2-4-16(5-3-15)9-11-20-26-12-1-13-27-20/h6-8,10,14-16,20H,1-5,9,11-13H2
InChIKeyAQMWWEVSWQFSJL-UHFFFAOYSA-N
MW402.43 g/mol
LogP6.09
Rot. Bonds6

About 2-[2-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]cyclohexyl]ethyl]-1,3-dioxane

2-[2-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]cyclohexyl]ethyl]-1,3-dioxane (PubChem CID 86751781) has the molecular formula C21H26F4O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[2-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]cyclohexyl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]cyclohexyl]ethyl]-1,3-dioxane
PubChem CID86751781
Molecular FormulaC21H26F4O3
Molecular Weight402.43 g/mol
Exact Mass402.18
IUPAC Name2-[2-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]cyclohexyl]ethyl]-1,3-dioxane
SMILESFc1cc(C=CC2CCC(CCC3OCCCO3)CC2)ccc1OC(F)(F)F
InChIInChI=1S/C21H26F4O3/c22-18-14-17(8-10-19(18)28-21(23,24)25)7-6-15-2-4-16(5-3-15)9-11-20-26-12-1-13-27-20/h6-8,10,14-16,20H,1-5,9,11-13H2
InChIKeyAQMWWEVSWQFSJL-UHFFFAOYSA-N
XLogP6.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.43
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 19695594
2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 59955037
5-[(E)-but-1-enyl]-2-[2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910719
1,2-difluoro-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]benzene
CID 54320850
3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enal
CID 169459810
(Z)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 170877218
2-fluoro-4-[4-(4-methylpenta-1,3-dienyl)cyclohexyl]-1-(trifluoromethoxy)benzene
CID 54524925
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 70173581
2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]phenyl]benzene
CID 90179691
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 139629446
5-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-enoic acid
CID 171372582
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 139629293

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]cyclohexyl]ethyl]-1,3-dioxane?
The IUPAC name of 2-[2-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]cyclohexyl]ethyl]-1,3-dioxane (CID 86751781) is 2-[2-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]cyclohexyl]ethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]cyclohexyl]ethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]cyclohexyl]ethyl]-1,3-dioxane is Fc1cc(C=CC2CCC(CCC3OCCCO3)CC2)ccc1OC(F)(F)F.
What is the InChIKey of 2-[2-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]cyclohexyl]ethyl]-1,3-dioxane?
The InChIKey is AQMWWEVSWQFSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4O3/c22-18-14-17(8-10-19(18)28-21(23,24)25)7-6-15-2-4-16(5-3-15)9-11-20-26-12-1-13-27-20/h6-8,10,14-16,20H,1-5,9,11-13H2.
What are the key properties of 2-[2-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]cyclohexyl]ethyl]-1,3-dioxane?
2-[2-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]cyclohexyl]ethyl]-1,3-dioxane has a molecular weight of 402.43 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethenyl]cyclohexyl]ethyl]-1,3-dioxane is sourced from PubChem (CID 86751781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).