3-amino-1-[2-(trifluoromethoxy)ethyl]pyridin-4-one

C8H9F3N2O2 — CID 82993013

IUPAC3-amino-1-[2-(trifluoromethoxy)ethyl]pyridin-4-one
SMILESNc1cn(CCOC(F)(F)F)ccc1=O
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)15-4-3-13-2-1-7(14)6(12)5-13/h1-2,5H,3-4,12H2
InChIKeyVUBNTMPCDXYNEB-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.97
Rot. Bonds3

About 3-amino-1-[2-(trifluoromethoxy)ethyl]pyridin-4-one

3-amino-1-[2-(trifluoromethoxy)ethyl]pyridin-4-one (PubChem CID 82993013) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 3-amino-1-[2-(trifluoromethoxy)ethyl]pyridin-4-one.

Molecular Properties

Compound Name3-amino-1-[2-(trifluoromethoxy)ethyl]pyridin-4-one
PubChem CID82993013
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name3-amino-1-[2-(trifluoromethoxy)ethyl]pyridin-4-one
SMILESNc1cn(CCOC(F)(F)F)ccc1=O
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)15-4-3-13-2-1-7(14)6(12)5-13/h1-2,5H,3-4,12H2
InChIKeyVUBNTMPCDXYNEB-UHFFFAOYSA-N
XLogP0.97
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(trifluoromethoxy)ethyl]pyridin-4-one?
The IUPAC name of 3-amino-1-[2-(trifluoromethoxy)ethyl]pyridin-4-one (CID 82993013) is 3-amino-1-[2-(trifluoromethoxy)ethyl]pyridin-4-one.
What is the SMILES notation for 3-amino-1-[2-(trifluoromethoxy)ethyl]pyridin-4-one?
The canonical SMILES for 3-amino-1-[2-(trifluoromethoxy)ethyl]pyridin-4-one is Nc1cn(CCOC(F)(F)F)ccc1=O.
What is the InChIKey of 3-amino-1-[2-(trifluoromethoxy)ethyl]pyridin-4-one?
The InChIKey is VUBNTMPCDXYNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)15-4-3-13-2-1-7(14)6(12)5-13/h1-2,5H,3-4,12H2.
What are the key properties of 3-amino-1-[2-(trifluoromethoxy)ethyl]pyridin-4-one?
3-amino-1-[2-(trifluoromethoxy)ethyl]pyridin-4-one has a molecular weight of 222.17 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(trifluoromethoxy)ethyl]pyridin-4-one is sourced from PubChem (CID 82993013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).