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

C11H10BrF2NO5 — CID 134208020

IUPAC[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate
SMILESCNC(=O)OCC(O)c1c(Br)ccc2c1OC(F)(F)O2
InChIInChI=1S/C11H10BrF2NO5/c1-15-10(17)18-4-6(16)8-5(12)2-3-7-9(8)20-11(13,14)19-7/h2-3,6,16H,4H2,1H3,(H,15,17)
InChIKeyIUYHZVPPDUFFRU-UHFFFAOYSA-N
MW354.10 g/mol
LogP2.16
Rot. Bonds3

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

[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate (PubChem CID 134208020) has the molecular formula C11H10BrF2NO5 and a molecular weight of 354.10 g/mol. Its IUPAC name is [2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate
PubChem CID134208020
Molecular FormulaC11H10BrF2NO5
Molecular Weight354.10 g/mol
Exact Mass352.97
IUPAC Name[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate
SMILESCNC(=O)OCC(O)c1c(Br)ccc2c1OC(F)(F)O2
InChIInChI=1S/C11H10BrF2NO5/c1-15-10(17)18-4-6(16)8-5(12)2-3-7-9(8)20-11(13,14)19-7/h2-3,6,16H,4H2,1H3,(H,15,17)
InChIKeyIUYHZVPPDUFFRU-UHFFFAOYSA-N
XLogP2.16
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.10
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R)-1-(5-bromo-1,3-benzodioxol-4-yl)-1,4,4,4-tetrafluorobutan-2-ol
CID 102291795
[2-[2,2-difluoro-5-(2-hydroxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate
CID 134208016
[2-(5-Bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylcarbamic acid
CID 134208018
[2-(5-ethenyl-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate
CID 134208284
[3-(5-Bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate
CID 134210868
1-(5-Bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol
CID 134215177
tert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate
CID 140841206
[[2-(5-Bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylboranyl]formonitrile
CID 142279500
1-(5-Bromo-2,2-difluoro-1,3-benzodioxol-4-yl)ethanol
CID 173740866
[1-(5-Bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate
CID 68548890
(5-bromo-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-yl)methyl N-methylcarbamate
CID 134208101
[2-[5-(2-bromo-1-methoxyethyl)-1,3-benzodioxol-4-yl]-2-hydroxyethyl] N-methylcarbamate
CID 134208249

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate?
The IUPAC name of [2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate (CID 134208020) is [2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate.
What is the SMILES notation for [2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate?
The canonical SMILES for [2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate is CNC(=O)OCC(O)c1c(Br)ccc2c1OC(F)(F)O2.
What is the InChIKey of [2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate?
The InChIKey is IUYHZVPPDUFFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO5/c1-15-10(17)18-4-6(16)8-5(12)2-3-7-9(8)20-11(13,14)19-7/h2-3,6,16H,4H2,1H3,(H,15,17).
What are the key properties of [2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate?
[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate has a molecular weight of 354.10 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl] N-methylcarbamate is sourced from PubChem (CID 134208020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).