2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid

C11H5ClF3NO2 — CID 86645339

IUPAC2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)ccc2nc1Cl
InChIInChI=1S/C11H5ClF3NO2/c12-9-7(10(17)18)4-5-3-6(11(13,14)15)1-2-8(5)16-9/h1-4H,(H,17,18)
InChIKeyLGWGAGTUMHUNFJ-UHFFFAOYSA-N
MW275.61 g/mol
LogP3.61
Rot. Bonds1

About 2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid

2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 86645339) has the molecular formula C11H5ClF3NO2 and a molecular weight of 275.61 g/mol. Its IUPAC name is 2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID86645339
Molecular FormulaC11H5ClF3NO2
Molecular Weight275.61 g/mol
Exact Mass275.00
IUPAC Name2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)ccc2nc1Cl
InChIInChI=1S/C11H5ClF3NO2/c12-9-7(10(17)18)4-5-3-6(11(13,14)15)1-2-8(5)16-9/h1-4H,(H,17,18)
InChIKeyLGWGAGTUMHUNFJ-UHFFFAOYSA-N
XLogP3.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.61
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid (CID 86645339) is 2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid is O=C(O)c1cc2cc(C(F)(F)F)ccc2nc1Cl.
What is the InChIKey of 2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is LGWGAGTUMHUNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF3NO2/c12-9-7(10(17)18)4-5-3-6(11(13,14)15)1-2-8(5)16-9/h1-4H,(H,17,18).
What are the key properties of 2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid?
2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 275.61 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 86645339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).