2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile

C9H5F5N2O — CID 133102304

IUPAC2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile
SMILESN#CCc1c(C(F)F)c[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C9H5F5N2O/c10-7(11)5-3-16-8(17)6(9(12,13)14)4(5)1-2-15/h3,7H,1H2,(H,16,17)
InChIKeyAAUFLNWVDWVEGJ-UHFFFAOYSA-N
MW252.14 g/mol
LogP2.40
Rot. Bonds2

About 2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile

2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile (PubChem CID 133102304) has the molecular formula C9H5F5N2O and a molecular weight of 252.14 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile
PubChem CID133102304
Molecular FormulaC9H5F5N2O
Molecular Weight252.14 g/mol
Exact Mass252.03
IUPAC Name2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile
SMILESN#CCc1c(C(F)F)c[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C9H5F5N2O/c10-7(11)5-3-16-8(17)6(9(12,13)14)4(5)1-2-15/h3,7H,1H2,(H,16,17)
InChIKeyAAUFLNWVDWVEGJ-UHFFFAOYSA-N
XLogP2.40
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-(difluoromethyl)-4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile
CID 133102528
2-[5-(difluoromethyl)-4-methyl-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 130083859
2-[5-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 130084357
2-[5-(difluoromethyl)-2-fluoro-4-oxo-1H-pyridin-3-yl]acetonitrile
CID 130079563
5-(difluoromethyl)-3-iodo-4-(trifluoromethyl)-1H-pyridin-2-one
CID 130082742
2-[4-(difluoromethyl)-5-hydroxy-2-oxo-1H-pyridin-3-yl]acetonitrile
CID 118852469
2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile
CID 118835128
4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 134666315
2-[5-(difluoromethyl)-3-methyl-4-oxo-1H-pyridin-2-yl]acetonitrile
CID 130083845
2-(cyanomethyl)-5-(difluoromethyl)-4-oxo-1H-pyridine-3-carbonitrile
CID 130076765
5-(difluoromethyl)-3-nitro-4-(trifluoromethyl)-1H-pyridin-2-one
CID 133103318
2-[3-bromo-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134685821

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile?
The IUPAC name of 2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile (CID 133102304) is 2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile.
What is the SMILES notation for 2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile?
The canonical SMILES for 2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile is N#CCc1c(C(F)F)c[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile?
The InChIKey is AAUFLNWVDWVEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5N2O/c10-7(11)5-3-16-8(17)6(9(12,13)14)4(5)1-2-15/h3,7H,1H2,(H,16,17).
What are the key properties of 2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile?
2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile has a molecular weight of 252.14 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethyl)-2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]acetonitrile is sourced from PubChem (CID 133102304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).