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

C12H9F3N2O2 — CID 22639003

IUPAC6-cyano-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
SMILESN#Cc1ccc2c(c1)CC(C(=O)O)C(C(F)(F)F)N2
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)10-8(11(18)19)4-7-3-6(5-16)1-2-9(7)17-10/h1-3,8,10,17H,4H2,(H,18,19)
InChIKeyMLFOFBOBBOIXLS-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.16
Rot. Bonds1

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

6-cyano-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid (PubChem CID 22639003) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 6-cyano-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-cyano-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
PubChem CID22639003
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name6-cyano-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
SMILESN#Cc1ccc2c(c1)CC(C(=O)O)C(C(F)(F)F)N2
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)10-8(11(18)19)4-7-3-6(5-16)1-2-9(7)17-10/h1-3,8,10,17H,4H2,(H,18,19)
InChIKeyMLFOFBOBBOIXLS-UHFFFAOYSA-N
XLogP2.16
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 6-cyano-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid (CID 22639003) is 6-cyano-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 6-cyano-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 6-cyano-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid is N#Cc1ccc2c(c1)CC(C(=O)O)C(C(F)(F)F)N2.
What is the InChIKey of 6-cyano-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is MLFOFBOBBOIXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)10-8(11(18)19)4-7-3-6(5-16)1-2-9(7)17-10/h1-3,8,10,17H,4H2,(H,18,19).
What are the key properties of 6-cyano-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid?
6-cyano-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 270.21 g/mol, XLogP of 2.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 22639003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).