1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium

C10H10BrF2N2+ — CID 15499449

IUPAC1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium
SMILESCc1n(C(F)(F)Br)c2ccccc2[n+]1C
InChIInChI=1S/C10H10BrF2N2/c1-7-14(2)8-5-3-4-6-9(8)15(7)10(11,12)13/h3-6H,1-2H3/q+1
InChIKeyIDEHXDDVGLAGRO-UHFFFAOYSA-N
MW276.10 g/mol
LogP2.68
Rot. Bonds1

About 1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium

1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium (PubChem CID 15499449) has the molecular formula C10H10BrF2N2+ and a molecular weight of 276.10 g/mol. Its IUPAC name is 1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium.

Molecular Properties

Compound Name1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium
PubChem CID15499449
Molecular FormulaC10H10BrF2N2+
Molecular Weight276.10 g/mol
Exact Mass275.00
IUPAC Name1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium
SMILESCc1n(C(F)(F)Br)c2ccccc2[n+]1C
InChIInChI=1S/C10H10BrF2N2/c1-7-14(2)8-5-3-4-6-9(8)15(7)10(11,12)13/h3-6H,1-2H3/q+1
InChIKeyIDEHXDDVGLAGRO-UHFFFAOYSA-N
XLogP2.68
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.10
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372
carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium
CID 163944385
1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide
CID 166643201
1,3-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazol-3-ium iodide
CID 129069540
1-(2,6-diphenylphenyl)-2,3-dimethylbenzimidazol-3-ium
CID 165169400
1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide
CID 166643193
ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate
CID 90928563
2-chloro-1,3-dimethylbenzimidazol-3-ium chloride
CID 11241401
1-decyl-3-methyl-2-(trifluoromethyl)benzimidazol-3-ium
CID 153338189
1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide
CID 18590552
1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
CID 87086317

Frequently Asked Questions

What is the IUPAC name of 1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium?
The IUPAC name of 1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium (CID 15499449) is 1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium.
What is the SMILES notation for 1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium?
The canonical SMILES for 1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium is Cc1n(C(F)(F)Br)c2ccccc2[n+]1C.
What is the InChIKey of 1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium?
The InChIKey is IDEHXDDVGLAGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2N2/c1-7-14(2)8-5-3-4-6-9(8)15(7)10(11,12)13/h3-6H,1-2H3/q+1.
What are the key properties of 1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium?
1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium has a molecular weight of 276.10 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium is sourced from PubChem (CID 15499449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).