2-(2-fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane

C20H29FO3 — CID 18344135

IUPAC2-(2-fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
SMILESCOCc1ccc(C2CCC(C3COC(CCF)OC3)CC2)cc1
InChIInChI=1S/C20H29FO3/c1-22-12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)19-13-23-20(10-11-21)24-14-19/h2-5,17-20H,6-14H2,1H3
InChIKeyLXUNGLYZGUCUSU-UHFFFAOYSA-N
MW336.45 g/mol
LogP4.46
Rot. Bonds6

About 2-(2-fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane

2-(2-fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane (PubChem CID 18344135) has the molecular formula C20H29FO3 and a molecular weight of 336.45 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(2-fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
PubChem CID18344135
Molecular FormulaC20H29FO3
Molecular Weight336.45 g/mol
Exact Mass336.21
IUPAC Name2-(2-fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
SMILESCOCc1ccc(C2CCC(C3COC(CCF)OC3)CC2)cc1
InChIInChI=1S/C20H29FO3/c1-22-12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)19-13-23-20(10-11-21)24-14-19/h2-5,17-20H,6-14H2,1H3
InChIKeyLXUNGLYZGUCUSU-UHFFFAOYSA-N
XLogP4.46
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 2-(2-fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane (CID 18344135) is 2-(2-fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 2-(2-fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 2-(2-fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane is COCc1ccc(C2CCC(C3COC(CCF)OC3)CC2)cc1.
What is the InChIKey of 2-(2-fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane?
The InChIKey is LXUNGLYZGUCUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FO3/c1-22-12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)19-13-23-20(10-11-21)24-14-19/h2-5,17-20H,6-14H2,1H3.
What are the key properties of 2-(2-fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane?
2-(2-fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane has a molecular weight of 336.45 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 18344135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).