5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile

C12H12BrF3N2O2 — CID 118690464

IUPAC5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile
SMILESCOc1c(Br)cn(C(C(C)C)C(F)(F)F)c(=O)c1C#N
InChIInChI=1S/C12H12BrF3N2O2/c1-6(2)10(12(14,15)16)18-5-8(13)9(20-3)7(4-17)11(18)19/h5-6,10H,1-3H3
InChIKeyGEEZDUOEOKTMBR-UHFFFAOYSA-N
MW353.14 g/mol
LogP3.25
Rot. Bonds3

About 5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile

5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile (PubChem CID 118690464) has the molecular formula C12H12BrF3N2O2 and a molecular weight of 353.14 g/mol. Its IUPAC name is 5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile
PubChem CID118690464
Molecular FormulaC12H12BrF3N2O2
Molecular Weight353.14 g/mol
Exact Mass352.00
IUPAC Name5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile
SMILESCOc1c(Br)cn(C(C(C)C)C(F)(F)F)c(=O)c1C#N
InChIInChI=1S/C12H12BrF3N2O2/c1-6(2)10(12(14,15)16)18-5-8(13)9(20-3)7(4-17)11(18)19/h5-6,10H,1-3H3
InChIKeyGEEZDUOEOKTMBR-UHFFFAOYSA-N
XLogP3.25
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile with MolForge

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Related Compounds

1-(1-Cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 118690361
5-Bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 118690545
4-Methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2-dihydropyridine-3-carbonitrile
CID 118690564
5-Bromo-4-methoxy-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridin-2-one
CID 159257138
5-Bromo-1-(1-cyclopropylethyl)-4-methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 117769989
5-Bromo-1-(sec-butyl)-4-methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 117770657
5-Bromo-1-(1-cyclopropyl-2-methylpropyl)-4-methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 118690471

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile (CID 118690464) is 5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile is COc1c(Br)cn(C(C(C)C)C(F)(F)F)c(=O)c1C#N.
What is the InChIKey of 5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile?
The InChIKey is GEEZDUOEOKTMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O2/c1-6(2)10(12(14,15)16)18-5-8(13)9(20-3)7(4-17)11(18)19/h5-6,10H,1-3H3.
What are the key properties of 5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile?
5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile has a molecular weight of 353.14 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 118690464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).