2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium

C6H5BrF4N+ — CID 163684815

IUPAC2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium
SMILESFC1=C[NH2+]C(Br)C=C1C(F)(F)F
InChIInChI=1S/C6H4BrF4N/c7-5-1-3(6(9,10)11)4(8)2-12-5/h1-2,5,12H/p+1
InChIKeyJNYBDGIFOWPJEK-UHFFFAOYSA-O
MW247.01 g/mol
LogP1.58
Rot. Bonds

About 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium

2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium (PubChem CID 163684815) has the molecular formula C6H5BrF4N+ and a molecular weight of 247.01 g/mol. Its IUPAC name is 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium.

Molecular Properties

Compound Name2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium
PubChem CID163684815
Molecular FormulaC6H5BrF4N+
Molecular Weight247.01 g/mol
Exact Mass245.95
IUPAC Name2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium
SMILESFC1=C[NH2+]C(Br)C=C1C(F)(F)F
InChIInChI=1S/C6H4BrF4N/c7-5-1-3(6(9,10)11)4(8)2-12-5/h1-2,5,12H/p+1
InChIKeyJNYBDGIFOWPJEK-UHFFFAOYSA-O
XLogP1.58
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.01
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-4-(trifluoromethyl)-1,2-dihydropyridine
CID 19045903
6-Bromo-4-(trifluoromethyl)-1,2-dihydropyridine
CID 118650736
2-Bromo-5-(trifluoromethyl)-1,2-dihydropyridine
CID 131970483
2-Bromo-4-(trifluoromethyl)-1,2-dihydropyridine
CID 137509506
2-Bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine
CID 163684816

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium?
The IUPAC name of 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium (CID 163684815) is 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium.
What is the SMILES notation for 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium?
The canonical SMILES for 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium is FC1=C[NH2+]C(Br)C=C1C(F)(F)F.
What is the InChIKey of 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium?
The InChIKey is JNYBDGIFOWPJEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H4BrF4N/c7-5-1-3(6(9,10)11)4(8)2-12-5/h1-2,5,12H/p+1.
What are the key properties of 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium?
2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium has a molecular weight of 247.01 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridin-1-ium is sourced from PubChem (CID 163684815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).