4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylic acid

C11H7F3N2O3 — CID 64622258

IUPAC4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nnc2ccccc2c1OCC(F)(F)F
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)5-19-9-6-3-1-2-4-7(6)15-16-8(9)10(17)18/h1-4H,5H2,(H,17,18)
InChIKeyCGBWHTBIFWNKRW-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.27
Rot. Bonds3

About 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylic acid

4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylic acid (PubChem CID 64622258) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylic acid
PubChem CID64622258
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylic acid
SMILESO=C(O)c1nnc2ccccc2c1OCC(F)(F)F
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)5-19-9-6-3-1-2-4-7(6)15-16-8(9)10(17)18/h1-4H,5H2,(H,17,18)
InChIKeyCGBWHTBIFWNKRW-UHFFFAOYSA-N
XLogP2.27
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylic acid (CID 64622258) is 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylic acid is O=C(O)c1nnc2ccccc2c1OCC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylic acid?
The InChIKey is CGBWHTBIFWNKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c12-11(13,14)5-19-9-6-3-1-2-4-7(6)15-16-8(9)10(17)18/h1-4H,5H2,(H,17,18).
What are the key properties of 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylic acid?
4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylic acid has a molecular weight of 272.18 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxy)cinnoline-3-carboxylic acid is sourced from PubChem (CID 64622258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).