[2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate

C13H13F2NO5 — CID 134208284

IUPAC[2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate
SMILESC=Cc1ccc2c(c1C(O)COC(=O)NC)OC(F)(F)O2
InChIInChI=1S/C13H13F2NO5/c1-3-7-4-5-9-11(21-13(14,15)20-9)10(7)8(17)6-19-12(18)16-2/h3-5,8,17H,1,6H2,2H3,(H,16,18)
InChIKeyXFDLXPFWTVRYEG-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.04
Rot. Bonds4

About [2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate

[2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate (PubChem CID 134208284) has the molecular formula C13H13F2NO5 and a molecular weight of 301.25 g/mol. Its IUPAC name is [2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate
PubChem CID134208284
Molecular FormulaC13H13F2NO5
Molecular Weight301.25 g/mol
Exact Mass301.08
IUPAC Name[2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate
SMILESC=Cc1ccc2c(c1C(O)COC(=O)NC)OC(F)(F)O2
InChIInChI=1S/C13H13F2NO5/c1-3-7-4-5-9-11(21-13(14,15)20-9)10(7)8(17)6-19-12(18)16-2/h3-5,8,17H,1,6H2,2H3,(H,16,18)
InChIKeyXFDLXPFWTVRYEG-UHFFFAOYSA-N
XLogP2.04
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate 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-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate?
The IUPAC name of [2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate (CID 134208284) is [2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate.
What is the SMILES notation for [2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate?
The canonical SMILES for [2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate is C=Cc1ccc2c(c1C(O)COC(=O)NC)OC(F)(F)O2.
What is the InChIKey of [2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate?
The InChIKey is XFDLXPFWTVRYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO5/c1-3-7-4-5-9-11(21-13(14,15)20-9)10(7)8(17)6-19-12(18)16-2/h3-5,8,17H,1,6H2,2H3,(H,16,18).
What are the key properties of [2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate?
[2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate has a molecular weight of 301.25 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate is sourced from PubChem (CID 134208284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).