2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate

C8H5ClF3NO2 — CID 119056871

IUPAC2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate
SMILESO=C(OCC(F)(F)F)c1ccc(Cl)cn1
InChIInChI=1S/C8H5ClF3NO2/c9-5-1-2-6(13-3-5)7(14)15-4-8(10,11)12/h1-3H,4H2
InChIKeyZJMXSQNHLODRSG-UHFFFAOYSA-N
MW239.58 g/mol
LogP2.45
Rot. Bonds2

About 2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate

2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate (PubChem CID 119056871) has the molecular formula C8H5ClF3NO2 and a molecular weight of 239.58 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate
PubChem CID119056871
Molecular FormulaC8H5ClF3NO2
Molecular Weight239.58 g/mol
Exact Mass239.00
IUPAC Name2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate
SMILESO=C(OCC(F)(F)F)c1ccc(Cl)cn1
InChIInChI=1S/C8H5ClF3NO2/c9-5-1-2-6(13-3-5)7(14)15-4-8(10,11)12/h1-3H,4H2
InChIKeyZJMXSQNHLODRSG-UHFFFAOYSA-N
XLogP2.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.58
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate 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 2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate (CID 119056871) is 2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate is O=C(OCC(F)(F)F)c1ccc(Cl)cn1.
What is the InChIKey of 2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate?
The InChIKey is ZJMXSQNHLODRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO2/c9-5-1-2-6(13-3-5)7(14)15-4-8(10,11)12/h1-3H,4H2.
What are the key properties of 2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate?
2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate has a molecular weight of 239.58 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-chloropyridine-2-carboxylate is sourced from PubChem (CID 119056871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).