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

C11H10BrF2NO5 — CID 134208018

IUPAC[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylcarbamic acid
SMILESCN(CC(O)c1c(Br)ccc2c1OC(F)(F)O2)C(=O)O
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,17,18)
InChIKeyYZAQYMOYEZSKST-UHFFFAOYSA-N
MW354.10 g/mol
LogP2.41
Rot. Bonds3

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

[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylcarbamic acid (PubChem CID 134208018) 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]-methylcarbamic acid.

Molecular Properties

Compound Name[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylcarbamic acid
PubChem CID134208018
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]-methylcarbamic acid
SMILESCN(CC(O)c1c(Br)ccc2c1OC(F)(F)O2)C(=O)O
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,17,18)
InChIKeyYZAQYMOYEZSKST-UHFFFAOYSA-N
XLogP2.41
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.10
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylcarbamic acid?
The IUPAC name of [2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylcarbamic acid (CID 134208018) is [2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylcarbamic acid.
What is the SMILES notation for [2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylcarbamic acid?
The canonical SMILES for [2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylcarbamic acid is CN(CC(O)c1c(Br)ccc2c1OC(F)(F)O2)C(=O)O.
What is the InChIKey of [2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylcarbamic acid?
The InChIKey is YZAQYMOYEZSKST-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,17,18).
What are the key properties of [2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylcarbamic acid?
[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-methylcarbamic acid has a molecular weight of 354.10 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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]-methylcarbamic acid is sourced from PubChem (CID 134208018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).