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

C9H5F5N2O — CID 118831666

IUPAC2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c(C(F)F)[nH]cc(C(F)(F)F)c1=O
InChIInChI=1S/C9H5F5N2O/c10-8(11)6-4(1-2-15)7(17)5(3-16-6)9(12,13)14/h3,8H,1H2,(H,16,17)
InChIKeyKLEFREIPZYDXQP-UHFFFAOYSA-N
MW252.14 g/mol
LogP2.40
Rot. Bonds2

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

2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetonitrile (PubChem CID 118831666) has the molecular formula C9H5F5N2O and a molecular weight of 252.14 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetonitrile
PubChem CID118831666
Molecular FormulaC9H5F5N2O
Molecular Weight252.14 g/mol
Exact Mass252.03
IUPAC Name2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c(C(F)F)[nH]cc(C(F)(F)F)c1=O
InChIInChI=1S/C9H5F5N2O/c10-8(11)6-4(1-2-15)7(17)5(3-16-6)9(12,13)14/h3,8H,1H2,(H,16,17)
InChIKeyKLEFREIPZYDXQP-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetonitrile?
The IUPAC name of 2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetonitrile (CID 118831666) is 2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetonitrile is N#CCc1c(C(F)F)[nH]cc(C(F)(F)F)c1=O.
What is the InChIKey of 2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetonitrile?
The InChIKey is KLEFREIPZYDXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5N2O/c10-8(11)6-4(1-2-15)7(17)5(3-16-6)9(12,13)14/h3,8H,1H2,(H,16,17).
What are the key properties of 2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetonitrile?
2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridin-3-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-[2-(difluoromethyl)-4-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 118831666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).