2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile

C8H5F3N2O — CID 118835128

IUPAC2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c(C(F)F)cc(=O)[nH]c1F
InChIInChI=1S/C8H5F3N2O/c9-7(10)5-3-6(14)13-8(11)4(5)1-2-12/h3,7H,1H2,(H,13,14)
InChIKeyOVEDENRLJPOVHS-UHFFFAOYSA-N
MW202.13 g/mol
LogP1.52
Rot. Bonds2

About 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile

2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile (PubChem CID 118835128) has the molecular formula C8H5F3N2O and a molecular weight of 202.13 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile
PubChem CID118835128
Molecular FormulaC8H5F3N2O
Molecular Weight202.13 g/mol
Exact Mass202.04
IUPAC Name2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c(C(F)F)cc(=O)[nH]c1F
InChIInChI=1S/C8H5F3N2O/c9-7(10)5-3-6(14)13-8(11)4(5)1-2-12/h3,7H,1H2,(H,13,14)
InChIKeyOVEDENRLJPOVHS-UHFFFAOYSA-N
XLogP1.52
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(difluoromethyl)-2-methyl-6-oxo-1H-pyridin-3-yl]acetonitrile
CID 118834226
2-[3-chloro-4-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 130072565
2-[5-(difluoromethyl)-2-fluoro-4-oxo-1H-pyridin-3-yl]acetonitrile
CID 130079563
2-[6-chloro-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetonitrile
CID 130071857
2-[2-bromo-6-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetonitrile
CID 130110321
2-[6-amino-5-(difluoromethyl)-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 130104792
2-[5-(bromomethyl)-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 130084748
2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile
CID 133102304
6-amino-4-(difluoromethyl)-5-(hydroxymethyl)-1H-pyridin-2-one
CID 119016905
2-[5-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 130110337
2-[3-amino-2-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile
CID 130104803
2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile
CID 118993938

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile?
The IUPAC name of 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile (CID 118835128) is 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile is N#CCc1c(C(F)F)cc(=O)[nH]c1F.
What is the InChIKey of 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile?
The InChIKey is OVEDENRLJPOVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O/c9-7(10)5-3-6(14)13-8(11)4(5)1-2-12/h3,7H,1H2,(H,13,14).
What are the key properties of 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile?
2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile has a molecular weight of 202.13 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 118835128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).