5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane

C22H33FO2 — CID 19738699

IUPAC5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
SMILESCCCCC1CCC(CCC2COC(c3ccc(F)cc3)OC2)CC1
InChIInChI=1S/C22H33FO2/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-15-24-22(25-16-19)20-11-13-21(23)14-12-20/h11-14,17-19,22H,2-10,15-16H2,1H3
InChIKeySYVOTTHPDMKPFS-UHFFFAOYSA-N
MW348.50 g/mol
LogP6.26
Rot. Bonds7

About 5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane

5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane (PubChem CID 19738699) has the molecular formula C22H33FO2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane.

Molecular Properties

Compound Name5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
PubChem CID19738699
Molecular FormulaC22H33FO2
Molecular Weight348.50 g/mol
Exact Mass348.25
IUPAC Name5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
SMILESCCCCC1CCC(CCC2COC(c3ccc(F)cc3)OC2)CC1
InChIInChI=1S/C22H33FO2/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-15-24-22(25-16-19)20-11-13-21(23)14-12-20/h11-14,17-19,22H,2-10,15-16H2,1H3
InChIKeySYVOTTHPDMKPFS-UHFFFAOYSA-N
XLogP6.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.50
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
5-butyl-2-(4-fluorophenyl)oxane
CID 21247644
5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane
CID 139627980
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 118459119
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane?
The IUPAC name of 5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane (CID 19738699) is 5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane.
What is the SMILES notation for 5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane?
The canonical SMILES for 5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane is CCCCC1CCC(CCC2COC(c3ccc(F)cc3)OC2)CC1.
What is the InChIKey of 5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane?
The InChIKey is SYVOTTHPDMKPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FO2/c1-2-3-4-17-5-7-18(8-6-17)9-10-19-15-24-22(25-16-19)20-11-13-21(23)14-12-20/h11-14,17-19,22H,2-10,15-16H2,1H3.
What are the key properties of 5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane?
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane has a molecular weight of 348.50 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane is sourced from PubChem (CID 19738699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).