2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane

C21H28F2O2 — CID 54191136

IUPAC2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane
SMILESCCCC=CC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1
InChIInChI=1S/C21H28F2O2/c1-2-3-4-5-15-13-24-21(25-14-15)17-8-6-16(7-9-17)18-10-11-19(22)20(23)12-18/h4-5,10-12,15-17,21H,2-3,6-9,13-14H2,1H3
InChIKeyPIPHHSCMILUCDW-UHFFFAOYSA-N
MW350.45 g/mol
LogP5.58
Rot. Bonds5

About 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane

2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane (PubChem CID 54191136) has the molecular formula C21H28F2O2 and a molecular weight of 350.45 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane
PubChem CID54191136
Molecular FormulaC21H28F2O2
Molecular Weight350.45 g/mol
Exact Mass350.21
IUPAC Name2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane
SMILESCCCC=CC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1
InChIInChI=1S/C21H28F2O2/c1-2-3-4-5-15-13-24-21(25-14-15)17-8-6-16(7-9-17)18-10-11-19(22)20(23)12-18/h4-5,10-12,15-17,21H,2-3,6-9,13-14H2,1H3
InChIKeyPIPHHSCMILUCDW-UHFFFAOYSA-N
XLogP5.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
CID 19386548
1,2-difluoro-4-[4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 19779944
5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane
CID 67741105
2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane
CID 54428874
1,2-difluoro-4-(3-pent-1-enylcyclohexyl)benzene
CID 57091886
2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane
CID 22910649
1,2-difluoro-4-[4-[(1E,3E)-hexa-1,3-dienyl]cyclohexyl]benzene
CID 22915776
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656739
2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane
CID 22406195
2-[4-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
CID 18997894
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
1,2-difluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19695333

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane?
The IUPAC name of 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane (CID 54191136) is 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane is CCCC=CC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane?
The InChIKey is PIPHHSCMILUCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2O2/c1-2-3-4-5-15-13-24-21(25-14-15)17-8-6-16(7-9-17)18-10-11-19(22)20(23)12-18/h4-5,10-12,15-17,21H,2-3,6-9,13-14H2,1H3.
What are the key properties of 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane?
2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane has a molecular weight of 350.45 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane is sourced from PubChem (CID 54191136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).