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

C9H10F3NO2 — CID 116622275

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one
SMILESO=c1ccn(CCOCC(F)(F)F)cc1
InChIInChI=1S/C9H10F3NO2/c10-9(11,12)7-15-6-5-13-3-1-8(14)2-4-13/h1-4H,5-7H2
InChIKeyDCWGEBDYOOIIKG-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.43
Rot. Bonds4

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

1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one (PubChem CID 116622275) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one
PubChem CID116622275
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one
SMILESO=c1ccn(CCOCC(F)(F)F)cc1
InChIInChI=1S/C9H10F3NO2/c10-9(11,12)7-15-6-5-13-3-1-8(14)2-4-13/h1-4H,5-7H2
InChIKeyDCWGEBDYOOIIKG-UHFFFAOYSA-N
XLogP1.43
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one (CID 116622275) is 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one is O=c1ccn(CCOCC(F)(F)F)cc1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one?
The InChIKey is DCWGEBDYOOIIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c10-9(11,12)7-15-6-5-13-3-1-8(14)2-4-13/h1-4H,5-7H2.
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one?
1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one has a molecular weight of 221.18 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one is sourced from PubChem (CID 116622275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).