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

C13H15F2NO6 — CID 134208016

IUPAC[2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate
SMILESCNC(=O)OCC(O)c1c(CCO)ccc2c1OC(F)(F)O2
InChIInChI=1S/C13H15F2NO6/c1-16-12(19)20-6-8(18)10-7(4-5-17)2-3-9-11(10)22-13(14,15)21-9/h2-3,8,17-18H,4-6H2,1H3,(H,16,19)
InChIKeyQOXAMZXILQBNEA-UHFFFAOYSA-N
MW319.26 g/mol
LogP0.93
Rot. Bonds5

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

[2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate (PubChem CID 134208016) has the molecular formula C13H15F2NO6 and a molecular weight of 319.26 g/mol. Its IUPAC name is [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate
PubChem CID134208016
Molecular FormulaC13H15F2NO6
Molecular Weight319.26 g/mol
Exact Mass319.09
IUPAC Name[2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate
SMILESCNC(=O)OCC(O)c1c(CCO)ccc2c1OC(F)(F)O2
InChIInChI=1S/C13H15F2NO6/c1-16-12(19)20-6-8(18)10-7(4-5-17)2-3-9-11(10)22-13(14,15)21-9/h2-3,8,17-18H,4-6H2,1H3,(H,16,19)
InChIKeyQOXAMZXILQBNEA-UHFFFAOYSA-N
XLogP0.93
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[2,2-difluoro-5-(2-hydroxyethyl)-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-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate?
The IUPAC name of [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate (CID 134208016) is [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate.
What is the SMILES notation for [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate?
The canonical SMILES for [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate is CNC(=O)OCC(O)c1c(CCO)ccc2c1OC(F)(F)O2.
What is the InChIKey of [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate?
The InChIKey is QOXAMZXILQBNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO6/c1-16-12(19)20-6-8(18)10-7(4-5-17)2-3-9-11(10)22-13(14,15)21-9/h2-3,8,17-18H,4-6H2,1H3,(H,16,19).
What are the key properties of [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate?
[2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate has a molecular weight of 319.26 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate is sourced from PubChem (CID 134208016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).