5-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane

C10H19FO2 — CID 19850335

IUPAC5-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane
SMILESCC(F)C1OC(C)C(C)OCC1C
InChIInChI=1S/C10H19FO2/c1-6-5-12-8(3)9(4)13-10(6)7(2)11/h6-10H,5H2,1-4H3
InChIKeyJSOXTWRXBTUGLD-UHFFFAOYSA-N
MW190.26 g/mol
LogP2.17
Rot. Bonds1

About 5-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane

5-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane (PubChem CID 19850335) has the molecular formula C10H19FO2 and a molecular weight of 190.26 g/mol. Its IUPAC name is 5-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane.

Molecular Properties

Compound Name5-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane
PubChem CID19850335
Molecular FormulaC10H19FO2
Molecular Weight190.26 g/mol
Exact Mass190.14
IUPAC Name5-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane
SMILESCC(F)C1OC(C)C(C)OCC1C
InChIInChI=1S/C10H19FO2/c1-6-5-12-8(3)9(4)13-10(6)7(2)11/h6-10H,5H2,1-4H3
InChIKeyJSOXTWRXBTUGLD-UHFFFAOYSA-N
XLogP2.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane 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-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane?
The IUPAC name of 5-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane (CID 19850335) is 5-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane.
What is the SMILES notation for 5-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane?
The canonical SMILES for 5-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane is CC(F)C1OC(C)C(C)OCC1C.
What is the InChIKey of 5-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane?
The InChIKey is JSOXTWRXBTUGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FO2/c1-6-5-12-8(3)9(4)13-10(6)7(2)11/h6-10H,5H2,1-4H3.
What are the key properties of 5-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane?
5-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane has a molecular weight of 190.26 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-fluoroethyl)-2,3,6-trimethyl-1,4-dioxepane is sourced from PubChem (CID 19850335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).