1-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol

C11H11BrF2O3 — CID 134215177

IUPAC1-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol
SMILESCCCC(O)c1c(Br)ccc2c1OC(F)(F)O2
InChIInChI=1S/C11H11BrF2O3/c1-2-3-7(15)9-6(12)4-5-8-10(9)17-11(13,14)16-8/h4-5,7,15H,2-3H2,1H3
InChIKeyYZMVTOCTGREQMM-UHFFFAOYSA-N
MW309.11 g/mol
LogP3.60
Rot. Bonds3

About 1-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol

1-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol (PubChem CID 134215177) has the molecular formula C11H11BrF2O3 and a molecular weight of 309.11 g/mol. Its IUPAC name is 1-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol.

Molecular Properties

Compound Name1-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol
PubChem CID134215177
Molecular FormulaC11H11BrF2O3
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Name1-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol
SMILESCCCC(O)c1c(Br)ccc2c1OC(F)(F)O2
InChIInChI=1S/C11H11BrF2O3/c1-2-3-7(15)9-6(12)4-5-8-10(9)17-11(13,14)16-8/h4-5,7,15H,2-3H2,1H3
InChIKeyYZMVTOCTGREQMM-UHFFFAOYSA-N
XLogP3.60
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol?
The IUPAC name of 1-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol (CID 134215177) is 1-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol.
What is the SMILES notation for 1-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol?
The canonical SMILES for 1-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol is CCCC(O)c1c(Br)ccc2c1OC(F)(F)O2.
What is the InChIKey of 1-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol?
The InChIKey is YZMVTOCTGREQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O3/c1-2-3-7(15)9-6(12)4-5-8-10(9)17-11(13,14)16-8/h4-5,7,15H,2-3H2,1H3.
What are the key properties of 1-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol?
1-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol has a molecular weight of 309.11 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)butan-1-ol is sourced from PubChem (CID 134215177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).