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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Related Compounds

N,N-dimethyl-4-(trifluoromethyl)aniline
CID 6432341
1-[bis[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphanyl]-N,N-dimethylpyridin-1-ium-4-amine;tetrakis(trifluoromethanesulfonate)
CID 162786667
1-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dichloride
CID 46846045
N,N-dimethyl-1-propan-2-ylpyridin-1-ium-4-amine
CID 23279341
1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2-dimethylpropan-1-one
CID 159945790
1-ethyl-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 15935242
chloro-[4-(dimethylamino)pyridin-1-ium-1-yl]phosphinate
CID 15628426
1-[chloro(sulfido)phosphinothioyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 15628430
1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride
CID 13350080
1-(chloromethyl)-N,N-dimethylpyridin-1-ium-4-amine chloride
CID 10512500
1-[bis(4-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 8864458
4-bromo-N,N-dimethylaniline tetrafluoroborate
CID 175482314

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).