2-bromo-5-(trifluoromethyl)-1H-pyridin-4-one

C6H3BrF3NO — CID 118704104

IUPAC2-bromo-5-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc(Br)[nH]cc1C(F)(F)F
InChIInChI=1S/C6H3BrF3NO/c7-5-1-4(12)3(2-11-5)6(8,9)10/h1-2H,(H,11,12)
InChIKeyZDRQEQSJXJOHKH-UHFFFAOYSA-N
MW241.99 g/mol
LogP2.16
Rot. Bonds

About 2-bromo-5-(trifluoromethyl)-1H-pyridin-4-one

2-bromo-5-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 118704104) has the molecular formula C6H3BrF3NO and a molecular weight of 241.99 g/mol. Its IUPAC name is 2-bromo-5-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-bromo-5-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID118704104
Molecular FormulaC6H3BrF3NO
Molecular Weight241.99 g/mol
Exact Mass240.94
IUPAC Name2-bromo-5-(trifluoromethyl)-1H-pyridin-4-one
SMILESO=c1cc(Br)[nH]cc1C(F)(F)F
InChIInChI=1S/C6H3BrF3NO/c7-5-1-4(12)3(2-11-5)6(8,9)10/h1-2H,(H,11,12)
InChIKeyZDRQEQSJXJOHKH-UHFFFAOYSA-N
XLogP2.16
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.99
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-bromo-5-(trifluoromethyl)-1H-pyridin-4-one (CID 118704104) is 2-bromo-5-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-bromo-5-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-bromo-5-(trifluoromethyl)-1H-pyridin-4-one is O=c1cc(Br)[nH]cc1C(F)(F)F.
What is the InChIKey of 2-bromo-5-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is ZDRQEQSJXJOHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF3NO/c7-5-1-4(12)3(2-11-5)6(8,9)10/h1-2H,(H,11,12).
What are the key properties of 2-bromo-5-(trifluoromethyl)-1H-pyridin-4-one?
2-bromo-5-(trifluoromethyl)-1H-pyridin-4-one has a molecular weight of 241.99 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 118704104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).