2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane

C19H24ClFO2 — CID 54428874

IUPAC2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane
SMILESCC=CC1COC(C2CCC(c3ccc(Cl)c(F)c3)CC2)OC1
InChIInChI=1S/C19H24ClFO2/c1-2-3-13-11-22-19(23-12-13)15-6-4-14(5-7-15)16-8-9-17(20)18(21)10-16/h2-3,8-10,13-15,19H,4-7,11-12H2,1H3
InChIKeyWGBRZIFRMFPLLH-UHFFFAOYSA-N
MW338.85 g/mol
LogP5.32
Rot. Bonds3

About 2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane

2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane (PubChem CID 54428874) has the molecular formula C19H24ClFO2 and a molecular weight of 338.85 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane
PubChem CID54428874
Molecular FormulaC19H24ClFO2
Molecular Weight338.85 g/mol
Exact Mass338.14
IUPAC Name2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane
SMILESCC=CC1COC(C2CCC(c3ccc(Cl)c(F)c3)CC2)OC1
InChIInChI=1S/C19H24ClFO2/c1-2-3-13-11-22-19(23-12-13)15-6-4-14(5-7-15)16-8-9-17(20)18(21)10-16/h2-3,8-10,13-15,19H,4-7,11-12H2,1H3
InChIKeyWGBRZIFRMFPLLH-UHFFFAOYSA-N
XLogP5.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.85
LogP ≤ 55.32
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-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane
CID 54191136
5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane
CID 67741105
2-fluoro-4-[4-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
CID 19386548
2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868467
5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 149357112
2-chloro-1-fluoro-4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 67610570
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 54158717
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
2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene
CID 19095005
2-[4-(4-chloro-3,5-difluorophenyl)cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870239
3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane
CID 139724798

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane?
The IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane (CID 54428874) is 2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane?
The canonical SMILES for 2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane is CC=CC1COC(C2CCC(c3ccc(Cl)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane?
The InChIKey is WGBRZIFRMFPLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFO2/c1-2-3-13-11-22-19(23-12-13)15-6-4-14(5-7-15)16-8-9-17(20)18(21)10-16/h2-3,8-10,13-15,19H,4-7,11-12H2,1H3.
What are the key properties of 2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane?
2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane has a molecular weight of 338.85 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane is sourced from PubChem (CID 54428874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).