1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine

C8H10BrF2N2+ — CID 10882126

IUPAC1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](C(F)(F)Br)cc1
InChIInChI=1S/C8H10BrF2N2/c1-12(2)7-3-5-13(6-4-7)8(9,10)11/h3-6H,1-2H3/q+1
InChIKeyJITQNYXHYOWYLQ-UHFFFAOYSA-N
MW252.08 g/mol
LogP1.94
Rot. Bonds2

About 1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine

1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine (PubChem CID 10882126) has the molecular formula C8H10BrF2N2+ and a molecular weight of 252.08 g/mol. Its IUPAC name is 1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine
PubChem CID10882126
Molecular FormulaC8H10BrF2N2+
Molecular Weight252.08 g/mol
Exact Mass251.00
IUPAC Name1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](C(F)(F)Br)cc1
InChIInChI=1S/C8H10BrF2N2/c1-12(2)7-3-5-13(6-4-7)8(9,10)11/h3-6H,1-2H3/q+1
InChIKeyJITQNYXHYOWYLQ-UHFFFAOYSA-N
XLogP1.94
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.08
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of 1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine?
The IUPAC name of 1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine (CID 10882126) is 1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine?
The canonical SMILES for 1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine is CN(C)c1cc[n+](C(F)(F)Br)cc1.
What is the InChIKey of 1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine?
The InChIKey is JITQNYXHYOWYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF2N2/c1-12(2)7-3-5-13(6-4-7)8(9,10)11/h3-6H,1-2H3/q+1.
What are the key properties of 1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine?
1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine has a molecular weight of 252.08 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(difluoro)methyl]-N,N-dimethylpyridin-1-ium-4-amine is sourced from PubChem (CID 10882126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).