3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one

C7H5BrF3NO — CID 53217378

IUPAC3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one
SMILESCn1cc(C(F)(F)F)cc(Br)c1=O
InChIInChI=1S/C7H5BrF3NO/c1-12-3-4(7(9,10)11)2-5(8)6(12)13/h2-3H,1H3
InChIKeyFTCGYBIUAXXLHH-UHFFFAOYSA-N
MW256.02 g/mol
LogP2.17
Rot. Bonds

About 3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one

3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one (PubChem CID 53217378) has the molecular formula C7H5BrF3NO and a molecular weight of 256.02 g/mol. Its IUPAC name is 3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one
PubChem CID53217378
Molecular FormulaC7H5BrF3NO
Molecular Weight256.02 g/mol
Exact Mass254.95
IUPAC Name3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one
SMILESCn1cc(C(F)(F)F)cc(Br)c1=O
InChIInChI=1S/C7H5BrF3NO/c1-12-3-4(7(9,10)11)2-5(8)6(12)13/h2-3H,1H3
InChIKeyFTCGYBIUAXXLHH-UHFFFAOYSA-N
XLogP2.17
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.02
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one (CID 53217378) is 3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one is Cn1cc(C(F)(F)F)cc(Br)c1=O.
What is the InChIKey of 3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is FTCGYBIUAXXLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO/c1-12-3-4(7(9,10)11)2-5(8)6(12)13/h2-3H,1H3.
What are the key properties of 3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one?
3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 256.02 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 53217378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).