[5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate

C17H28F2O4 — CID 20615286

IUPAC[5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate
SMILESCCCCC1CCC(C2COC(COC(=O)C(F)F)OC2)CC1
InChIInChI=1S/C17H28F2O4/c1-2-3-4-12-5-7-13(8-6-12)14-9-21-15(22-10-14)11-23-17(20)16(18)19/h12-16H,2-11H2,1H3
InChIKeyLAWIXUUMHZVXME-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.78
Rot. Bonds7

About [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate

[5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate (PubChem CID 20615286) has the molecular formula C17H28F2O4 and a molecular weight of 334.40 g/mol. Its IUPAC name is [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate.

Molecular Properties

Compound Name[5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate
PubChem CID20615286
Molecular FormulaC17H28F2O4
Molecular Weight334.40 g/mol
Exact Mass334.20
IUPAC Name[5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate
SMILESCCCCC1CCC(C2COC(COC(=O)C(F)F)OC2)CC1
InChIInChI=1S/C17H28F2O4/c1-2-3-4-12-5-7-13(8-6-12)14-9-21-15(22-10-14)11-23-17(20)16(18)19/h12-16H,2-11H2,1H3
InChIKeyLAWIXUUMHZVXME-UHFFFAOYSA-N
XLogP3.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate 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 [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate?
The IUPAC name of [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate (CID 20615286) is [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate.
What is the SMILES notation for [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate?
The canonical SMILES for [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate is CCCCC1CCC(C2COC(COC(=O)C(F)F)OC2)CC1.
What is the InChIKey of [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate?
The InChIKey is LAWIXUUMHZVXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2O4/c1-2-3-4-12-5-7-13(8-6-12)14-9-21-15(22-10-14)11-23-17(20)16(18)19/h12-16H,2-11H2,1H3.
What are the key properties of [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate?
[5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate has a molecular weight of 334.40 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate is sourced from PubChem (CID 20615286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).