[3-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate

C11H10BrF2NO5 — CID 134210868

IUPAC[3-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate
SMILESNC(=O)OCCC(O)c1c(Br)ccc2c1OC(F)(F)O2
InChIInChI=1S/C11H10BrF2NO5/c12-5-1-2-7-9(20-11(13,14)19-7)8(5)6(16)3-4-18-10(15)17/h1-2,6,16H,3-4H2,(H2,15,17)
InChIKeyOUOJYIHTHUFAQZ-UHFFFAOYSA-N
MW354.10 g/mol
LogP2.29
Rot. Bonds4

About [3-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate

[3-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate (PubChem CID 134210868) has the molecular formula C11H10BrF2NO5 and a molecular weight of 354.10 g/mol. Its IUPAC name is [3-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate.

Molecular Properties

Compound Name[3-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate
PubChem CID134210868
Molecular FormulaC11H10BrF2NO5
Molecular Weight354.10 g/mol
Exact Mass352.97
IUPAC Name[3-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate
SMILESNC(=O)OCCC(O)c1c(Br)ccc2c1OC(F)(F)O2
InChIInChI=1S/C11H10BrF2NO5/c12-5-1-2-7-9(20-11(13,14)19-7)8(5)6(16)3-4-18-10(15)17/h1-2,6,16H,3-4H2,(H2,15,17)
InChIKeyOUOJYIHTHUFAQZ-UHFFFAOYSA-N
XLogP2.29
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.10
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate?
The IUPAC name of [3-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate (CID 134210868) is [3-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate.
What is the SMILES notation for [3-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate?
The canonical SMILES for [3-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate is NC(=O)OCCC(O)c1c(Br)ccc2c1OC(F)(F)O2.
What is the InChIKey of [3-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate?
The InChIKey is OUOJYIHTHUFAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO5/c12-5-1-2-7-9(20-11(13,14)19-7)8(5)6(16)3-4-18-10(15)17/h1-2,6,16H,3-4H2,(H2,15,17).
What are the key properties of [3-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate?
[3-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate has a molecular weight of 354.10 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-3-hydroxypropyl] carbamate is sourced from PubChem (CID 134210868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).