4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid

C13H12F3N3O2 — CID 64622706

IUPAC4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid
SMILESCCN(CC(F)(F)F)c1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C13H12F3N3O2/c1-2-19(7-13(14,15)16)11-8-5-3-4-6-9(8)17-18-10(11)12(20)21/h3-6H,2,7H2,1H3,(H,20,21)
InChIKeyIGUWSMXYXUDRSQ-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.72
Rot. Bonds4

About 4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid

4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid (PubChem CID 64622706) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid
PubChem CID64622706
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid
SMILESCCN(CC(F)(F)F)c1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C13H12F3N3O2/c1-2-19(7-13(14,15)16)11-8-5-3-4-6-9(8)17-18-10(11)12(20)21/h3-6H,2,7H2,1H3,(H,20,21)
InChIKeyIGUWSMXYXUDRSQ-UHFFFAOYSA-N
XLogP2.72
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid?
The IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid (CID 64622706) is 4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid?
The canonical SMILES for 4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid is CCN(CC(F)(F)F)c1c(C(=O)O)nnc2ccccc12.
What is the InChIKey of 4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid?
The InChIKey is IGUWSMXYXUDRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-2-19(7-13(14,15)16)11-8-5-3-4-6-9(8)17-18-10(11)12(20)21/h3-6H,2,7H2,1H3,(H,20,21).
What are the key properties of 4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid?
4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2,2,2-trifluoroethyl)amino]cinnoline-3-carboxylic acid is sourced from PubChem (CID 64622706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).