6-ethynyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

C13H10F3NO2 — CID 22638940

IUPAC6-ethynyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
SMILESC#Cc1ccc2c(c1)CC(C(=O)O)C(C(F)(F)F)N2
InChIInChI=1S/C13H10F3NO2/c1-2-7-3-4-10-8(5-7)6-9(12(18)19)11(17-10)13(14,15)16/h1,3-5,9,11,17H,6H2,(H,18,19)
InChIKeyGKWSKKHYXZLUPS-UHFFFAOYSA-N
MW269.22 g/mol
LogP2.27
Rot. Bonds1

About 6-ethynyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

6-ethynyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid (PubChem CID 22638940) has the molecular formula C13H10F3NO2 and a molecular weight of 269.22 g/mol. Its IUPAC name is 6-ethynyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-ethynyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
PubChem CID22638940
Molecular FormulaC13H10F3NO2
Molecular Weight269.22 g/mol
Exact Mass269.07
IUPAC Name6-ethynyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
SMILESC#Cc1ccc2c(c1)CC(C(=O)O)C(C(F)(F)F)N2
InChIInChI=1S/C13H10F3NO2/c1-2-7-3-4-10-8(5-7)6-9(12(18)19)11(17-10)13(14,15)16/h1,3-5,9,11,17H,6H2,(H,18,19)
InChIKeyGKWSKKHYXZLUPS-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 6-ethynyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid (CID 22638940) is 6-ethynyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 6-ethynyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 6-ethynyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid is C#Cc1ccc2c(c1)CC(C(=O)O)C(C(F)(F)F)N2.
What is the InChIKey of 6-ethynyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is GKWSKKHYXZLUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2/c1-2-7-3-4-10-8(5-7)6-9(12(18)19)11(17-10)13(14,15)16/h1,3-5,9,11,17H,6H2,(H,18,19).
What are the key properties of 6-ethynyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
6-ethynyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 22638940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).