5-(2-bromo-2,2-difluoro-1,1-dimethoxyethyl)-1H-imidazole

C7H9BrF2N2O2 — CID 588042

IUPAC5-(2-bromo-2,2-difluoro-1,1-dimethoxyethyl)-1H-imidazole
SMILESCOC(OC)(c1cnc[nH]1)C(F)(F)Br
InChIInChI=1S/C7H9BrF2N2O2/c1-13-6(14-2,7(8,9)10)5-3-11-4-12-5/h3-4H,1-2H3,(H,11,12)
InChIKeyXCQMGUKCRMDJHZ-UHFFFAOYSA-N
MW271.06 g/mol
LogP1.84
Rot. Bonds4

About 5-(2-bromo-2,2-difluoro-1,1-dimethoxyethyl)-1H-imidazole

5-(2-bromo-2,2-difluoro-1,1-dimethoxyethyl)-1H-imidazole (PubChem CID 588042) has the molecular formula C7H9BrF2N2O2 and a molecular weight of 271.06 g/mol. Its IUPAC name is 5-(2-bromo-2,2-difluoro-1,1-dimethoxyethyl)-1H-imidazole.

Molecular Properties

Compound Name5-(2-bromo-2,2-difluoro-1,1-dimethoxyethyl)-1H-imidazole
PubChem CID588042
Molecular FormulaC7H9BrF2N2O2
Molecular Weight271.06 g/mol
Exact Mass269.98
IUPAC Name5-(2-bromo-2,2-difluoro-1,1-dimethoxyethyl)-1H-imidazole
SMILESCOC(OC)(c1cnc[nH]1)C(F)(F)Br
InChIInChI=1S/C7H9BrF2N2O2/c1-13-6(14-2,7(8,9)10)5-3-11-4-12-5/h3-4H,1-2H3,(H,11,12)
InChIKeyXCQMGUKCRMDJHZ-UHFFFAOYSA-N
XLogP1.84
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.06
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-2,2-difluoro-1,1-dimethoxyethyl)-1H-imidazole?
The IUPAC name of 5-(2-bromo-2,2-difluoro-1,1-dimethoxyethyl)-1H-imidazole (CID 588042) is 5-(2-bromo-2,2-difluoro-1,1-dimethoxyethyl)-1H-imidazole.
What is the SMILES notation for 5-(2-bromo-2,2-difluoro-1,1-dimethoxyethyl)-1H-imidazole?
The canonical SMILES for 5-(2-bromo-2,2-difluoro-1,1-dimethoxyethyl)-1H-imidazole is COC(OC)(c1cnc[nH]1)C(F)(F)Br.
What is the InChIKey of 5-(2-bromo-2,2-difluoro-1,1-dimethoxyethyl)-1H-imidazole?
The InChIKey is XCQMGUKCRMDJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrF2N2O2/c1-13-6(14-2,7(8,9)10)5-3-11-4-12-5/h3-4H,1-2H3,(H,11,12).
What are the key properties of 5-(2-bromo-2,2-difluoro-1,1-dimethoxyethyl)-1H-imidazole?
5-(2-bromo-2,2-difluoro-1,1-dimethoxyethyl)-1H-imidazole has a molecular weight of 271.06 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-2,2-difluoro-1,1-dimethoxyethyl)-1H-imidazole is sourced from PubChem (CID 588042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).