5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

C12H12F3NO2 — CID 22639040

IUPAC5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
SMILESCc1cccc2c1CC(C(=O)O)C(C(F)(F)F)N2
InChIInChI=1S/C12H12F3NO2/c1-6-3-2-4-9-7(6)5-8(11(17)18)10(16-9)12(13,14)15/h2-4,8,10,16H,5H2,1H3,(H,17,18)
InChIKeyLGEMWRGKQSKXCI-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.59
Rot. Bonds1

About 5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid (PubChem CID 22639040) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
PubChem CID22639040
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
SMILESCc1cccc2c1CC(C(=O)O)C(C(F)(F)F)N2
InChIInChI=1S/C12H12F3NO2/c1-6-3-2-4-9-7(6)5-8(11(17)18)10(16-9)12(13,14)15/h2-4,8,10,16H,5H2,1H3,(H,17,18)
InChIKeyLGEMWRGKQSKXCI-UHFFFAOYSA-N
XLogP2.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid (CID 22639040) is 5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid is Cc1cccc2c1CC(C(=O)O)C(C(F)(F)F)N2.
What is the InChIKey of 5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is LGEMWRGKQSKXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-6-3-2-4-9-7(6)5-8(11(17)18)10(16-9)12(13,14)15/h2-4,8,10,16H,5H2,1H3,(H,17,18).
What are the key properties of 5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 259.23 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 22639040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).