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

C12H13F3N2O2 — CID 118690564

IUPAC4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile
SMILESCOc1ccn(C(C(C)C)C(F)(F)F)c(=O)c1C#N
InChIInChI=1S/C12H13F3N2O2/c1-7(2)10(12(13,14)15)17-5-4-9(19-3)8(6-16)11(17)18/h4-5,7,10H,1-3H3
InChIKeyWALMSRPQILPYIF-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.49
Rot. Bonds3

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

4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile (PubChem CID 118690564) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile
PubChem CID118690564
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile
SMILESCOc1ccn(C(C(C)C)C(F)(F)F)c(=O)c1C#N
InChIInChI=1S/C12H13F3N2O2/c1-7(2)10(12(13,14)15)17-5-4-9(19-3)8(6-16)11(17)18/h4-5,7,10H,1-3H3
InChIKeyWALMSRPQILPYIF-UHFFFAOYSA-N
XLogP2.49
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ricinine
CID 10666
Ricinine-d3
CID 71309804
N-ethyl-3-cyano-4-methoxy-2-pyridone
CID 129671190
1-(1-Cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 118690361
5-Bromo-4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2-dihydropyridine-3-carbonitrile
CID 118690464
5-Bromo-1-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 118690545
4-Hydroxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)-1,2-dihydropyridine-3-carbonitrile
CID 118690593
1-[(2,2-Difluorocyclopropyl)methyl]-4-methoxy-2-oxopyridine-3-carbonitrile
CID 169962699
4-Methoxy-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carbonitrile
CID 171437475
4-methoxy-1-methyl-2-oxo(2,3,4,5,6-13C5)pyridine-3-carbonitrile
CID 165361619
1-(Cyanomethyl)-4-methoxy-2-oxopyridine-3-carbonitrile
CID 14837006
1-Butyl-4-methoxy-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 59234227

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile (CID 118690564) is 4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile is COc1ccn(C(C(C)C)C(F)(F)F)c(=O)c1C#N.
What is the InChIKey of 4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile?
The InChIKey is WALMSRPQILPYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-7(2)10(12(13,14)15)17-5-4-9(19-3)8(6-16)11(17)18/h4-5,7,10H,1-3H3.
What are the key properties of 4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile?
4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile has a molecular weight of 274.24 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-oxo-1-(1,1,1-trifluoro-3-methylbutan-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 118690564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).