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

C22H31BrF2O2 — CID 18655357

IUPAC2-(4-bromo-3,5-difluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane
SMILESCCCCC1CCC(CCC2COC(c3cc(F)c(Br)c(F)c3)OC2)CC1
InChIInChI=1S/C22H31BrF2O2/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-13-26-22(27-14-17)18-11-19(24)21(23)20(25)12-18/h11-12,15-17,22H,2-10,13-14H2,1H3
InChIKeyCVBUGOOJBLDNHZ-UHFFFAOYSA-N
MW445.39 g/mol
LogP7.17
Rot. Bonds7

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

2-(4-bromo-3,5-difluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane (PubChem CID 18655357) has the molecular formula C22H31BrF2O2 and a molecular weight of 445.39 g/mol. Its IUPAC name is 2-(4-bromo-3,5-difluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(4-bromo-3,5-difluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane
PubChem CID18655357
Molecular FormulaC22H31BrF2O2
Molecular Weight445.39 g/mol
Exact Mass444.15
IUPAC Name2-(4-bromo-3,5-difluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane
SMILESCCCCC1CCC(CCC2COC(c3cc(F)c(Br)c(F)c3)OC2)CC1
InChIInChI=1S/C22H31BrF2O2/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-13-26-22(27-14-17)18-11-19(24)21(23)20(25)12-18/h11-12,15-17,22H,2-10,13-14H2,1H3
InChIKeyCVBUGOOJBLDNHZ-UHFFFAOYSA-N
XLogP7.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-difluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane?
The IUPAC name of 2-(4-bromo-3,5-difluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane (CID 18655357) is 2-(4-bromo-3,5-difluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane.
What is the SMILES notation for 2-(4-bromo-3,5-difluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane?
The canonical SMILES for 2-(4-bromo-3,5-difluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane is CCCCC1CCC(CCC2COC(c3cc(F)c(Br)c(F)c3)OC2)CC1.
What is the InChIKey of 2-(4-bromo-3,5-difluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane?
The InChIKey is CVBUGOOJBLDNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrF2O2/c1-2-3-4-15-5-7-16(8-6-15)9-10-17-13-26-22(27-14-17)18-11-19(24)21(23)20(25)12-18/h11-12,15-17,22H,2-10,13-14H2,1H3.
What are the key properties of 2-(4-bromo-3,5-difluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane?
2-(4-bromo-3,5-difluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane has a molecular weight of 445.39 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-difluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane is sourced from PubChem (CID 18655357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).