2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane

C17H22F2O2 — CID 20591345

IUPAC2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane
SMILESCC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1
InChIInChI=1S/C17H22F2O2/c1-11-9-20-17(21-10-11)13-4-2-12(3-5-13)14-6-7-15(18)16(19)8-14/h6-8,11-13,17H,2-5,9-10H2,1H3
InChIKeyMREJNTISOWNFOG-UHFFFAOYSA-N
MW296.36 g/mol
LogP4.25
Rot. Bonds2

About 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane

2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane (PubChem CID 20591345) has the molecular formula C17H22F2O2 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane
PubChem CID20591345
Molecular FormulaC17H22F2O2
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane
SMILESCC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1
InChIInChI=1S/C17H22F2O2/c1-11-9-20-17(21-10-11)13-4-2-12(3-5-13)14-6-7-15(18)16(19)8-14/h6-8,11-13,17H,2-5,9-10H2,1H3
InChIKeyMREJNTISOWNFOG-UHFFFAOYSA-N
XLogP4.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane?
The IUPAC name of 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane (CID 20591345) is 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane is CC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane?
The InChIKey is MREJNTISOWNFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O2/c1-11-9-20-17(21-10-11)13-4-2-12(3-5-13)14-6-7-15(18)16(19)8-14/h6-8,11-13,17H,2-5,9-10H2,1H3.
What are the key properties of 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane?
2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane has a molecular weight of 296.36 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 20591345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).