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

C9H5F5N2O2 — CID 118826131

IUPAC2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c(C(F)F)[nH]cc(OC(F)(F)F)c1=O
InChIInChI=1S/C9H5F5N2O2/c10-8(11)6-4(1-2-15)7(17)5(3-16-6)18-9(12,13)14/h3,8H,1H2,(H,16,17)
InChIKeyFZQCJOMHGQUNPT-UHFFFAOYSA-N
MW268.14 g/mol
LogP2.28
Rot. Bonds3

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

2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile (PubChem CID 118826131) has the molecular formula C9H5F5N2O2 and a molecular weight of 268.14 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
PubChem CID118826131
Molecular FormulaC9H5F5N2O2
Molecular Weight268.14 g/mol
Exact Mass268.03
IUPAC Name2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c(C(F)F)[nH]cc(OC(F)(F)F)c1=O
InChIInChI=1S/C9H5F5N2O2/c10-8(11)6-4(1-2-15)7(17)5(3-16-6)18-9(12,13)14/h3,8H,1H2,(H,16,17)
InChIKeyFZQCJOMHGQUNPT-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

CID 118803165
CID 118803165
CID 118803700
CID 118803700
CID 118804762
CID 118804762
CID 118808942
CID 118808942
CID 118809177
CID 118809177
CID 118814322
CID 118814322
CID 118814933
CID 118814933
CID 118815838
CID 118815838
CID 118820372
CID 118820372
CID 118820569
CID 118820569
CID 118821734
CID 118821734
CID 118831666
CID 118831666

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
The IUPAC name of 2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile (CID 118826131) is 2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile is N#CCc1c(C(F)F)[nH]cc(OC(F)(F)F)c1=O.
What is the InChIKey of 2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
The InChIKey is FZQCJOMHGQUNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5N2O2/c10-8(11)6-4(1-2-15)7(17)5(3-16-6)18-9(12,13)14/h3,8H,1H2,(H,16,17).
What are the key properties of 2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
2-[2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-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-[2-(difluoromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 118826131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).