4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid

C7H5ClF3NO2 — CID 114602972

IUPAC4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1CC(F)(F)F
InChIInChI=1S/C7H5ClF3NO2/c8-4-1-5(6(13)14)12(2-4)3-7(9,10)11/h1-2H,3H2,(H,13,14)
InChIKeyKHVGRVBDMVWUOB-UHFFFAOYSA-N
MW227.57 g/mol
LogP2.40
Rot. Bonds2

About 4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid

4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid (PubChem CID 114602972) has the molecular formula C7H5ClF3NO2 and a molecular weight of 227.57 g/mol. Its IUPAC name is 4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid
PubChem CID114602972
Molecular FormulaC7H5ClF3NO2
Molecular Weight227.57 g/mol
Exact Mass227.00
IUPAC Name4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1CC(F)(F)F
InChIInChI=1S/C7H5ClF3NO2/c8-4-1-5(6(13)14)12(2-4)3-7(9,10)11/h1-2H,3H2,(H,13,14)
InChIKeyKHVGRVBDMVWUOB-UHFFFAOYSA-N
XLogP2.40
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.57
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-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-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid (CID 114602972) is 4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid is O=C(O)c1cc(Cl)cn1CC(F)(F)F.
What is the InChIKey of 4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid?
The InChIKey is KHVGRVBDMVWUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NO2/c8-4-1-5(6(13)14)12(2-4)3-7(9,10)11/h1-2H,3H2,(H,13,14).
What are the key properties of 4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid?
4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid has a molecular weight of 227.57 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114602972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).