O-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate

C13H9ClF3NOSe — CID 168966852

IUPACO-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate
SMILESCCOC(=[Se])c1cc(C(F)(F)F)c2cc(Cl)ccc2n1
InChIInChI=1S/C13H9ClF3NOSe/c1-2-19-12(20)11-6-9(13(15,16)17)8-5-7(14)3-4-10(8)18-11/h3-6H,2H2,1H3
InChIKeyPANHKVJORDLZST-UHFFFAOYSA-N
MW366.63 g/mol
LogP3.59
Rot. Bonds3

About O-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate

O-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate (PubChem CID 168966852) has the molecular formula C13H9ClF3NOSe and a molecular weight of 366.63 g/mol. Its IUPAC name is O-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate.

Molecular Properties

Compound NameO-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate
PubChem CID168966852
Molecular FormulaC13H9ClF3NOSe
Molecular Weight366.63 g/mol
Exact Mass366.95
IUPAC NameO-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate
SMILESCCOC(=[Se])c1cc(C(F)(F)F)c2cc(Cl)ccc2n1
InChIInChI=1S/C13H9ClF3NOSe/c1-2-19-12(20)11-6-9(13(15,16)17)8-5-7(14)3-4-10(8)18-11/h3-6H,2H2,1H3
InChIKeyPANHKVJORDLZST-UHFFFAOYSA-N
XLogP3.59
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.63
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze O-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate 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 O-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate?
The IUPAC name of O-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate (CID 168966852) is O-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate.
What is the SMILES notation for O-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate?
The canonical SMILES for O-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate is CCOC(=[Se])c1cc(C(F)(F)F)c2cc(Cl)ccc2n1.
What is the InChIKey of O-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate?
The InChIKey is PANHKVJORDLZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NOSe/c1-2-19-12(20)11-6-9(13(15,16)17)8-5-7(14)3-4-10(8)18-11/h3-6H,2H2,1H3.
What are the key properties of O-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate?
O-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate has a molecular weight of 366.63 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 6-chloro-4-(trifluoromethyl)quinoline-2-carboselenoate is sourced from PubChem (CID 168966852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).