2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane

C23H34F2O2 — CID 19738712

IUPAC2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane
SMILESCCCCCCCC1CCC(C2COC(c3ccc(F)c(F)c3)OC2)CC1
InChIInChI=1S/C23H34F2O2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)20-15-26-23(27-16-20)19-12-13-21(24)22(25)14-19/h12-14,17-18,20,23H,2-11,15-16H2,1H3
InChIKeyBWHPCTVTEJLTSL-UHFFFAOYSA-N
MW380.52 g/mol
LogP6.79
Rot. Bonds8

About 2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane

2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane (PubChem CID 19738712) has the molecular formula C23H34F2O2 and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane
PubChem CID19738712
Molecular FormulaC23H34F2O2
Molecular Weight380.52 g/mol
Exact Mass380.25
IUPAC Name2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane
SMILESCCCCCCCC1CCC(C2COC(c3ccc(F)c(F)c3)OC2)CC1
InChIInChI=1S/C23H34F2O2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)20-15-26-23(27-16-20)19-12-13-21(24)22(25)14-19/h12-14,17-18,20,23H,2-11,15-16H2,1H3
InChIKeyBWHPCTVTEJLTSL-UHFFFAOYSA-N
XLogP6.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.52
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile
CID 54568073
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 118459119
2-[4-[4-[(E)-3,3-difluoro-3-(3,4,5-trifluorophenoxy)prop-1-enyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)-1,3-dioxane
CID 58077439
2-[4-[4-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328937
1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 139763400
1-fluoro-2-(trifluoromethyl)-4-[4-(4-undecylcyclohexyl)cyclohexyl]benzene
CID 139763396
5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane
CID 25031641

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane (CID 19738712) is 2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane is CCCCCCCC1CCC(C2COC(c3ccc(F)c(F)c3)OC2)CC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane?
The InChIKey is BWHPCTVTEJLTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2O2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)20-15-26-23(27-16-20)19-12-13-21(24)22(25)14-19/h12-14,17-18,20,23H,2-11,15-16H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane?
2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane has a molecular weight of 380.52 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 19738712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).