Methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate

C₁₂H₇ClF₃NO₂ — CID 117246678

About Methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate

Methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 117246678) has the molecular formula C₁₂H₇ClF₃NO₂ and a molecular weight of 289.64 g/mol. Its IUPAC name is methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

• Compound Name: Methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate
• PubChem CID: 117246678
• Molecular Formula: C₁₂H₇ClF₃NO₂
• Molecular Weight: 289.64 g/mol
• Exact Mass: 289.01
• IUPAC Name: methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate
• SMILES: COC(=O)c1cc2cccc(C(F)(F)F)c2nc1Cl
• InChI: InChI=1S/C12H7ClF3NO2/c1-19-11(18)7-5-6-3-2-4-8(12(14,15)16)9(6)17-10(7)13/h2-5H,1H3
• InChIKey: SPOLGSPAZQOFEI-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	289.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate?

The IUPAC name of Methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate (CID 117246678) is methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate.

What is the SMILES notation for Methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate?

The canonical SMILES for Methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate is COC(=O)c1cc2cccc(C(F)(F)F)c2nc1Cl.

What is the InChIKey of Methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate?

The InChIKey is SPOLGSPAZQOFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO2/c1-19-11(18)7-5-6-3-2-4-8(12(14,15)16)9(6)17-10(7)13/h2-5H,1H3.

What are the key properties of Methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate?

Methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 289.64 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-chloro-8-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 117246678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117246678 — identifiers, structure, computed properties (public domain)

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