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

C8H5F3N2O — CID 130769264

IUPAC2-[4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1[nH]ccc(=O)c1C(F)(F)F
InChIInChI=1S/C8H5F3N2O/c9-8(10,11)7-5(1-3-12)13-4-2-6(7)14/h2,4H,1H2,(H,13,14)
InChIKeyULIICSKCIBMBQQ-UHFFFAOYSA-N
MW202.13 g/mol
LogP1.46
Rot. Bonds1

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

2-[4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile (PubChem CID 130769264) has the molecular formula C8H5F3N2O and a molecular weight of 202.13 g/mol. Its IUPAC name is 2-[4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile
PubChem CID130769264
Molecular FormulaC8H5F3N2O
Molecular Weight202.13 g/mol
Exact Mass202.04
IUPAC Name2-[4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1[nH]ccc(=O)c1C(F)(F)F
InChIInChI=1S/C8H5F3N2O/c9-8(10,11)7-5(1-3-12)13-4-2-6(7)14/h2,4H,1H2,(H,13,14)
InChIKeyULIICSKCIBMBQQ-UHFFFAOYSA-N
XLogP1.46
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile (CID 130769264) is 2-[4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile is N#CCc1[nH]ccc(=O)c1C(F)(F)F.
What is the InChIKey of 2-[4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile?
The InChIKey is ULIICSKCIBMBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O/c9-8(10,11)7-5(1-3-12)13-4-2-6(7)14/h2,4H,1H2,(H,13,14).
What are the key properties of 2-[4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile?
2-[4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile has a molecular weight of 202.13 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]acetonitrile is sourced from PubChem (CID 130769264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).