3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline

C15H17ClFNO — CID 162219249

IUPAC3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline
SMILESCCCc1nc2cc(F)c(OCC)cc2cc1CCl
InChIInChI=1S/C15H17ClFNO/c1-3-5-13-11(9-16)6-10-7-15(19-4-2)12(17)8-14(10)18-13/h6-8H,3-5,9H2,1-2H3
InChIKeyZTWYIMYOGNRAPK-UHFFFAOYSA-N
MW281.76 g/mol
LogP4.46
Rot. Bonds5

About 3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline

3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline (PubChem CID 162219249) has the molecular formula C15H17ClFNO and a molecular weight of 281.76 g/mol. Its IUPAC name is 3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline.

Molecular Properties

Compound Name3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline
PubChem CID162219249
Molecular FormulaC15H17ClFNO
Molecular Weight281.76 g/mol
Exact Mass281.10
IUPAC Name3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline
SMILESCCCc1nc2cc(F)c(OCC)cc2cc1CCl
InChIInChI=1S/C15H17ClFNO/c1-3-5-13-11(9-16)6-10-7-15(19-4-2)12(17)8-14(10)18-13/h6-8H,3-5,9H2,1-2H3
InChIKeyZTWYIMYOGNRAPK-UHFFFAOYSA-N
XLogP4.46
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline 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 3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline?
The IUPAC name of 3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline (CID 162219249) is 3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline.
What is the SMILES notation for 3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline?
The canonical SMILES for 3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline is CCCc1nc2cc(F)c(OCC)cc2cc1CCl.
What is the InChIKey of 3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline?
The InChIKey is ZTWYIMYOGNRAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO/c1-3-5-13-11(9-16)6-10-7-15(19-4-2)12(17)8-14(10)18-13/h6-8H,3-5,9H2,1-2H3.
What are the key properties of 3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline?
3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline has a molecular weight of 281.76 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-6-ethoxy-7-fluoro-2-propylquinoline is sourced from PubChem (CID 162219249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).