4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C14H8F3IN2O — CID 168585845

IUPAC4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(I)cc2C(F)(F)F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H8F3IN2O/c1-7-4-10(11(6-19)13(21)20-7)9-3-2-8(18)5-12(9)14(15,16)17/h2-5H,1H3,(H,20,21)
InChIKeyLWARAOFXLROMEE-UHFFFAOYSA-N
MW404.13 g/mol
LogP3.85
Rot. Bonds1

About 4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168585845) has the molecular formula C14H8F3IN2O and a molecular weight of 404.13 g/mol. Its IUPAC name is 4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168585845
Molecular FormulaC14H8F3IN2O
Molecular Weight404.13 g/mol
Exact Mass403.96
IUPAC Name4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(I)cc2C(F)(F)F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H8F3IN2O/c1-7-4-10(11(6-19)13(21)20-7)9-3-2-8(18)5-12(9)14(15,16)17/h2-5H,1H3,(H,20,21)
InChIKeyLWARAOFXLROMEE-UHFFFAOYSA-N
XLogP3.85
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.13
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 168584507
4-[2-iodo-6-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585839
6-methyl-2-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 168585449
4-[5-bromo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585446
4-[2,4-difluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585524
2-amino-4-[4-iodo-2-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395484
4-[2-fluoro-4-methyl-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586078
4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586026
4-[2-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586809
4-(2-hydroxy-3,5-diiodophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584564
4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587395
4-[6-fluoro-2-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585510

Frequently Asked Questions

What is the IUPAC name of 4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168585845) is 4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1cc(-c2ccc(I)cc2C(F)(F)F)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is LWARAOFXLROMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3IN2O/c1-7-4-10(11(6-19)13(21)20-7)9-3-2-8(18)5-12(9)14(15,16)17/h2-5H,1H3,(H,20,21).
What are the key properties of 4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 404.13 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168585845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).