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

C15H9F5N2O — CID 168585449

IUPAC6-methyl-2-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccccc2C(F)(F)C(F)(F)F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H9F5N2O/c1-8-6-10(11(7-21)13(23)22-8)9-4-2-3-5-12(9)14(16,17)15(18,19)20/h2-6H,1H3,(H,22,23)
InChIKeyQZVWCSGXLOXGSQ-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.88
Rot. Bonds2

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

6-methyl-2-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-1H-pyridine-3-carbonitrile (PubChem CID 168585449) has the molecular formula C15H9F5N2O and a molecular weight of 328.24 g/mol. Its IUPAC name is 6-methyl-2-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-1H-pyridine-3-carbonitrile
PubChem CID168585449
Molecular FormulaC15H9F5N2O
Molecular Weight328.24 g/mol
Exact Mass328.06
IUPAC Name6-methyl-2-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccccc2C(F)(F)C(F)(F)F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C15H9F5N2O/c1-8-6-10(11(7-21)13(23)22-8)9-4-2-3-5-12(9)14(16,17)15(18,19)20/h2-6H,1H3,(H,22,23)
InChIKeyQZVWCSGXLOXGSQ-UHFFFAOYSA-N
XLogP3.88
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 168584507
4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585845
4-[2-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586809
6-methyl-2-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]-1H-pyridine-3-carbonitrile
CID 168585170
4-[2-(difluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585529
6-methyl-4-[2-(4-methylphenyl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168584676
4-[2-iodo-6-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585839
4-[5-bromo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585446
4-[2-(2,2-difluoroethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585452
4-(3-chloro-2-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584512
4-[2,4-difluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585524
6-methyl-2-oxo-4-(2-piperidin-1-ylphenyl)-1H-pyridine-3-carbonitrile
CID 168585718

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-1H-pyridine-3-carbonitrile (CID 168585449) is 6-methyl-2-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-1H-pyridine-3-carbonitrile is Cc1cc(-c2ccccc2C(F)(F)C(F)(F)F)c(C#N)c(=O)[nH]1.
What is the InChIKey of 6-methyl-2-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-1H-pyridine-3-carbonitrile?
The InChIKey is QZVWCSGXLOXGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5N2O/c1-8-6-10(11(7-21)13(23)22-8)9-4-2-3-5-12(9)14(16,17)15(18,19)20/h2-6H,1H3,(H,22,23).
What are the key properties of 6-methyl-2-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-1H-pyridine-3-carbonitrile?
6-methyl-2-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-1H-pyridine-3-carbonitrile has a molecular weight of 328.24 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168585449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).