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

C9H11F3N2O2 — CID 82991600

IUPAC3-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one
SMILESNc1cn(CCOCC(F)(F)F)ccc1=O
InChIInChI=1S/C9H11F3N2O2/c10-9(11,12)6-16-4-3-14-2-1-8(15)7(13)5-14/h1-2,5H,3-4,6,13H2
InChIKeySGTOKCNXGUMRCI-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.01
Rot. Bonds4

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

3-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one (PubChem CID 82991600) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 3-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one.

Molecular Properties

Compound Name3-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one
PubChem CID82991600
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name3-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one
SMILESNc1cn(CCOCC(F)(F)F)ccc1=O
InChIInChI=1S/C9H11F3N2O2/c10-9(11,12)6-16-4-3-14-2-1-8(15)7(13)5-14/h1-2,5H,3-4,6,13H2
InChIKeySGTOKCNXGUMRCI-UHFFFAOYSA-N
XLogP1.01
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one?
The IUPAC name of 3-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one (CID 82991600) is 3-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one.
What is the SMILES notation for 3-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one?
The canonical SMILES for 3-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one is Nc1cn(CCOCC(F)(F)F)ccc1=O.
What is the InChIKey of 3-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one?
The InChIKey is SGTOKCNXGUMRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c10-9(11,12)6-16-4-3-14-2-1-8(15)7(13)5-14/h1-2,5H,3-4,6,13H2.
What are the key properties of 3-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one?
3-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one has a molecular weight of 236.19 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one is sourced from PubChem (CID 82991600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).