2-[6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile

C9H8F3N3O2 — CID 118803165

IUPAC2-[6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c[nH]c(CN)c(OC(F)(F)F)c1=O
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)17-8-6(3-14)15-4-5(1-2-13)7(8)16/h4H,1,3,14H2,(H,15,16)
InChIKeyUYWMOTPGGACFJH-UHFFFAOYSA-N
MW247.18 g/mol
LogP0.80
Rot. Bonds3

About 2-[6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile

2-[6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile (PubChem CID 118803165) has the molecular formula C9H8F3N3O2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
PubChem CID118803165
Molecular FormulaC9H8F3N3O2
Molecular Weight247.18 g/mol
Exact Mass247.06
IUPAC Name2-[6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1c[nH]c(CN)c(OC(F)(F)F)c1=O
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)17-8-6(3-14)15-4-5(1-2-13)7(8)16/h4H,1,3,14H2,(H,15,16)
InChIKeyUYWMOTPGGACFJH-UHFFFAOYSA-N
XLogP0.80
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
The IUPAC name of 2-[6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile (CID 118803165) is 2-[6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile is N#CCc1c[nH]c(CN)c(OC(F)(F)F)c1=O.
What is the InChIKey of 2-[6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
The InChIKey is UYWMOTPGGACFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O2/c10-9(11,12)17-8-6(3-14)15-4-5(1-2-13)7(8)16/h4H,1,3,14H2,(H,15,16).
What are the key properties of 2-[6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
2-[6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile has a molecular weight of 247.18 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 118803165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).