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

C9H5F5N2O2 — CID 134660016

IUPAC2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1[nH]c(=O)cc(OC(F)(F)F)c1C(F)F
InChIInChI=1S/C9H5F5N2O2/c10-8(11)7-4(1-2-15)16-6(17)3-5(7)18-9(12,13)14/h3,8H,1H2,(H,16,17)
InChIKeyQWOKVZMSPOEGQD-UHFFFAOYSA-N
MW268.14 g/mol
LogP2.28
Rot. Bonds3

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

2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile (PubChem CID 134660016) has the molecular formula C9H5F5N2O2 and a molecular weight of 268.14 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
PubChem CID134660016
Molecular FormulaC9H5F5N2O2
Molecular Weight268.14 g/mol
Exact Mass268.03
IUPAC Name2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1[nH]c(=O)cc(OC(F)(F)F)c1C(F)F
InChIInChI=1S/C9H5F5N2O2/c10-8(11)7-4(1-2-15)16-6(17)3-5(7)18-9(12,13)14/h3,8H,1H2,(H,16,17)
InChIKeyQWOKVZMSPOEGQD-UHFFFAOYSA-N
XLogP2.28
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
CID 134678432
2-[3-chloro-4-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 130072565
2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
CID 134666956
2-[6-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134682362
6-(difluoromethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 134679073
2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
CID 118826793
6-(difluoromethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 118837677
2-[2-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-4-yl]acetonitrile
CID 118993938
2-[4-(difluoromethyl)-2-fluoro-6-oxo-1H-pyridin-3-yl]acetonitrile
CID 118835128
2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134668097
2-(chloromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 118809858
2-(difluoromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carbonitrile
CID 118828209

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile (CID 134660016) is 2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile is N#CCc1[nH]c(=O)cc(OC(F)(F)F)c1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile?
The InChIKey is QWOKVZMSPOEGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5N2O2/c10-8(11)7-4(1-2-15)16-6(17)3-5(7)18-9(12,13)14/h3,8H,1H2,(H,16,17).
What are the key properties of 2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile?
2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile has a molecular weight of 268.14 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile is sourced from PubChem (CID 134660016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).