5-propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane

C22H31F3O2 — CID 20656964

IUPAC5-propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane
SMILESCCCC1COC(CCC2CCC(c3ccc(C(F)(F)F)cc3)CC2)OC1
InChIInChI=1S/C22H31F3O2/c1-2-3-17-14-26-21(27-15-17)13-6-16-4-7-18(8-5-16)19-9-11-20(12-10-19)22(23,24)25/h9-12,16-18,21H,2-8,13-15H2,1H3
InChIKeyAHQCLNWKFBZQGY-UHFFFAOYSA-N
MW384.48 g/mol
LogP6.55
Rot. Bonds6

About 5-propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane

5-propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane (PubChem CID 20656964) has the molecular formula C22H31F3O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name5-propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane
PubChem CID20656964
Molecular FormulaC22H31F3O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name5-propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane
SMILESCCCC1COC(CCC2CCC(c3ccc(C(F)(F)F)cc3)CC2)OC1
InChIInChI=1S/C22H31F3O2/c1-2-3-17-14-26-21(27-15-17)13-6-16-4-7-18(8-5-16)19-9-11-20(12-10-19)22(23,24)25/h9-12,16-18,21H,2-8,13-15H2,1H3
InChIKeyAHQCLNWKFBZQGY-UHFFFAOYSA-N
XLogP6.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Cyclamen aldehyde dimethyl acetal
CID 64863
Cyclamen aldehyde diethyl acetal
CID 23534
5,5-Dimethyl-2-(1-phenylethyl)-1,3-dioxane
CID 97791
2-(3,4,5-Trifluorophenyl)-5-(4-ethylcyclohexyl)-1,3-dioxane
CID 23574083
5,5-Dimethyl-2-(2-phenylethyl)-1,3-dioxane
CID 228928
4-[4-(3,4,5-Trifluorophenyl)phenyl]oxane
CID 163420629
2H-Pyran, 2-butoxy-3,4-dihydro-4-phenyl-
CID 101645
4,4,6-Trimethyl-2-(1-methyl-2-(4-(1-methylethyl)phenyl)ethyl)-1,3-dioxane
CID 11971365
Benzene, 1-(3,3-diethoxy-2-methylpropyl)-4-methyl-
CID 44153908
[5-(Dimethoxymethyl)-4-fluorocyclohex-3-en-1-yl]benzene
CID 134996286
4-[[4-(1,1-Difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane
CID 135013096
4-[4-(Trifluoromethyl)phenyl]oxane
CID 135060091

Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane?
The IUPAC name of 5-propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane (CID 20656964) is 5-propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane.
What is the SMILES notation for 5-propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane?
The canonical SMILES for 5-propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane is CCCC1COC(CCC2CCC(c3ccc(C(F)(F)F)cc3)CC2)OC1.
What is the InChIKey of 5-propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane?
The InChIKey is AHQCLNWKFBZQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3O2/c1-2-3-17-14-26-21(27-15-17)13-6-16-4-7-18(8-5-16)19-9-11-20(12-10-19)22(23,24)25/h9-12,16-18,21H,2-8,13-15H2,1H3.
What are the key properties of 5-propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane?
5-propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane has a molecular weight of 384.48 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-[2-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]ethyl]-1,3-dioxane is sourced from PubChem (CID 20656964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).