5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane

C18H23F3O2 — CID 23574083

IUPAC5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane
SMILESCCC1CCC(C2COC(c3cc(F)c(F)c(F)c3)OC2)CC1
InChIInChI=1S/C18H23F3O2/c1-2-11-3-5-12(6-4-11)14-9-22-18(23-10-14)13-7-15(19)17(21)16(20)8-13/h7-8,11-12,14,18H,2-6,9-10H2,1H3
InChIKeyDNINTIOURYGFQC-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.98
Rot. Bonds3

About 5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane

5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane (PubChem CID 23574083) has the molecular formula C18H23F3O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane.

Molecular Properties

Compound Name5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane
PubChem CID23574083
Molecular FormulaC18H23F3O2
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Name5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane
SMILESCCC1CCC(C2COC(c3cc(F)c(F)c(F)c3)OC2)CC1
InChIInChI=1S/C18H23F3O2/c1-2-11-3-5-12(6-4-11)14-9-22-18(23-10-14)13-7-15(19)17(21)16(20)8-13/h7-8,11-12,14,18H,2-6,9-10H2,1H3
InChIKeyDNINTIOURYGFQC-UHFFFAOYSA-N
XLogP4.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.98
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 5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The IUPAC name of 5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane (CID 23574083) is 5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane.
What is the SMILES notation for 5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The canonical SMILES for 5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane is CCC1CCC(C2COC(c3cc(F)c(F)c(F)c3)OC2)CC1.
What is the InChIKey of 5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
The InChIKey is DNINTIOURYGFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O2/c1-2-11-3-5-12(6-4-11)14-9-22-18(23-10-14)13-7-15(19)17(21)16(20)8-13/h7-8,11-12,14,18H,2-6,9-10H2,1H3.
What are the key properties of 5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane?
5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane has a molecular weight of 328.37 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane is sourced from PubChem (CID 23574083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).