5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole

C9H7BrF2O2 — CID 131002530

IUPAC5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole
SMILESFC1(F)Oc2ccc(CCBr)cc2O1
InChIInChI=1S/C9H7BrF2O2/c10-4-3-6-1-2-7-8(5-6)14-9(11,12)13-7/h1-2,5H,3-4H2
InChIKeyREGGLKYUMXJBKE-UHFFFAOYSA-N
MW265.05 g/mol
LogP2.95
Rot. Bonds2

About 5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole

5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole (PubChem CID 131002530) has the molecular formula C9H7BrF2O2 and a molecular weight of 265.05 g/mol. Its IUPAC name is 5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole.

Molecular Properties

Compound Name5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole
PubChem CID131002530
Molecular FormulaC9H7BrF2O2
Molecular Weight265.05 g/mol
Exact Mass263.96
IUPAC Name5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole
SMILESFC1(F)Oc2ccc(CCBr)cc2O1
InChIInChI=1S/C9H7BrF2O2/c10-4-3-6-1-2-7-8(5-6)14-9(11,12)13-7/h1-2,5H,3-4H2
InChIKeyREGGLKYUMXJBKE-UHFFFAOYSA-N
XLogP2.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N,N-dimethylmethanamine
CID 142063665
2,2-difluoro-5-(2-methylpropyl)-1,3-benzodioxole
CID 22890491
(2R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-amine
CID 133082521
2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol
CID 158422752
N-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-methylpropan-2-amine
CID 20687175
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]prop-2-enamide
CID 139021208
(2,2-difluoro-1,3-benzodioxol-5-yl)methyl methanesulfonate
CID 118084149
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]butan-1-ol
CID 116998259
2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;2,2-difluoro-5-methyl-1,3-benzodioxole
CID 91066523
2,2-difluoro-1,3-benzodioxol-5-ol
CID 67356342
ethyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,4-dioxoheptanoate
CID 118545095
N-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]-1-(oxetan-3-yl)pyrazol-3-amine
CID 167902492

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole?
The IUPAC name of 5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole (CID 131002530) is 5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole.
What is the SMILES notation for 5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole?
The canonical SMILES for 5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole is FC1(F)Oc2ccc(CCBr)cc2O1.
What is the InChIKey of 5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole?
The InChIKey is REGGLKYUMXJBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O2/c10-4-3-6-1-2-7-8(5-6)14-9(11,12)13-7/h1-2,5H,3-4H2.
What are the key properties of 5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole?
5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole has a molecular weight of 265.05 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-2,2-difluoro-1,3-benzodioxole is sourced from PubChem (CID 131002530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).