2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine

C6H4BrF4N — CID 163684816

IUPAC2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine
SMILESFC1=CNC(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
InChIKeyJNYBDGIFOWPJEK-UHFFFAOYSA-N
MW246.00 g/mol
LogP2.61
Rot. Bonds

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

2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine (PubChem CID 163684816) has the molecular formula C6H4BrF4N and a molecular weight of 246.00 g/mol. Its IUPAC name is 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine.

Molecular Properties

Compound Name2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine
PubChem CID163684816
Molecular FormulaC6H4BrF4N
Molecular Weight246.00 g/mol
Exact Mass244.95
IUPAC Name2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine
SMILESFC1=CNC(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
InChIKeyJNYBDGIFOWPJEK-UHFFFAOYSA-N
XLogP2.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.00
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine?
The IUPAC name of 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine (CID 163684816) is 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine.
What is the SMILES notation for 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine?
The canonical SMILES for 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine is FC1=CNC(Br)C=C1C(F)(F)F.
What is the InChIKey of 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine?
The InChIKey is JNYBDGIFOWPJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF4N/c7-5-1-3(6(9,10)11)4(8)2-12-5/h1-2,5,12H.
What are the key properties of 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine?
2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine has a molecular weight of 246.00 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-4-(trifluoromethyl)-1,2-dihydropyridine is sourced from PubChem (CID 163684816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).