2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetonitrile

C8H5F3N2O — CID 45868337

IUPAC2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetonitrile
SMILESC1=CN(C(=O)C(=C1)C(F)(F)F)CC#N
InChIInChI=1S/C8H5F3N2O/c9-8(10,11)6-2-1-4-13(5-3-12)7(6)14/h1-2,4H,5H2
InChIKeyKFWPGOKQGGQSQR-UHFFFAOYSA-N
MW202.13 g/mol
LogP1.10
Rot. Bonds1

About 2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetonitrile

2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetonitrile (PubChem CID 45868337) has the molecular formula C8H5F3N2O and a molecular weight of 202.13 g/mol. Its IUPAC name is 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetonitrile
PubChem CID45868337
Molecular FormulaC8H5F3N2O
Molecular Weight202.13 g/mol
Exact Mass202.04
IUPAC Name2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetonitrile
SMILESC1=CN(C(=O)C(=C1)C(F)(F)F)CC#N
InChIInChI=1S/C8H5F3N2O/c9-8(10,11)6-2-1-4-13(5-3-12)7(6)14/h1-2,4H,5H2
InChIKeyKFWPGOKQGGQSQR-UHFFFAOYSA-N
XLogP1.10
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity359

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-Oxo-5-(trifluoromethyl)pyridin-1(2H)-yl)propanenitrile
CID 2736732
2-Oxo-3-(trifluoromethyl)-1(2H)-pyridinepropanenitrile
CID 2736731
1-(Difluoromethyl)-3-(trifluoromethyl)pyridin-2-one
CID 162414339
2-[3-Methyl-2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetonitrile
CID 14836978
1-(Cyanomethyl)-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile
CID 14836981
2-[2-Oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetonitrile
CID 14836987
2-(3-Fluoro-2-oxo-1-pyridinyl)acetonitrile
CID 14836992
2-[2-Oxo-4-(trifluoromethyl)pyridin-1-yl]acetonitrile
CID 14837009
2-[2-Oxo-3,5-bis(trifluoromethyl)pyridin-1-yl]acetonitrile
CID 14837010
1-(Cyanomethyl)-5-(difluoromethyl)-2-oxopyridine-3-carbonitrile
CID 23048993
2-[2-Fluoro-6-oxo-4-(trifluoromethyl)pyridin-1-yl]acetonitrile
CID 23048998
2-[4-(Difluoromethyl)-3-fluoro-2-oxopyridin-1-yl]acetonitrile
CID 23049007

Frequently Asked Questions

What is the IUPAC name of 2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetonitrile (CID 45868337) is 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetonitrile is C1=CN(C(=O)C(=C1)C(F)(F)F)CC#N.
What is the InChIKey of 2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetonitrile?
The InChIKey is KFWPGOKQGGQSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O/c9-8(10,11)6-2-1-4-13(5-3-12)7(6)14/h1-2,4H,5H2.
What are the key properties of 2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetonitrile?
2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetonitrile has a molecular weight of 202.13 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-Oxo-3-(trifluoromethyl)-1-pyridinyl]acetonitrile is sourced from PubChem (CID 45868337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).