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

C9H6F4N2O2 — CID 118817698

IUPAC2-[4-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c(CF)c(OC(F)(F)F)c[nH]c1=O
InChIInChI=1S/C9H6F4N2O2/c10-3-6-5(1-2-14)8(16)15-4-7(6)17-9(11,12)13/h4H,1,3H2,(H,15,16)
InChIKeyFRARPIMSFWVJNK-UHFFFAOYSA-N
MW250.15 g/mol
LogP1.81
Rot. Bonds3

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

2-[4-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile (PubChem CID 118817698) has the molecular formula C9H6F4N2O2 and a molecular weight of 250.15 g/mol. Its IUPAC name is 2-[4-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
PubChem CID118817698
Molecular FormulaC9H6F4N2O2
Molecular Weight250.15 g/mol
Exact Mass250.04
IUPAC Name2-[4-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c(CF)c(OC(F)(F)F)c[nH]c1=O
InChIInChI=1S/C9H6F4N2O2/c10-3-6-5(1-2-14)8(16)15-4-7(6)17-9(11,12)13/h4H,1,3H2,(H,15,16)
InChIKeyFRARPIMSFWVJNK-UHFFFAOYSA-N
XLogP1.81
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
The IUPAC name of 2-[4-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile (CID 118817698) is 2-[4-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[4-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[4-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile is N#CCc1c(CF)c(OC(F)(F)F)c[nH]c1=O.
What is the InChIKey of 2-[4-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
The InChIKey is FRARPIMSFWVJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4N2O2/c10-3-6-5(1-2-14)8(16)15-4-7(6)17-9(11,12)13/h4H,1,3H2,(H,15,16).
What are the key properties of 2-[4-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
2-[4-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile has a molecular weight of 250.15 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 118817698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).