4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid

C8H7ClF3NO2 — CID 114605321

IUPAC4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1CCC(F)(F)F
InChIInChI=1S/C8H7ClF3NO2/c9-5-3-6(7(14)15)13(4-5)2-1-8(10,11)12/h3-4H,1-2H2,(H,14,15)
InChIKeySCCALEXNMAZYNZ-UHFFFAOYSA-N
MW241.60 g/mol
LogP2.79
Rot. Bonds3

About 4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid

4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid (PubChem CID 114605321) has the molecular formula C8H7ClF3NO2 and a molecular weight of 241.60 g/mol. Its IUPAC name is 4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid
PubChem CID114605321
Molecular FormulaC8H7ClF3NO2
Molecular Weight241.60 g/mol
Exact Mass241.01
IUPAC Name4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1CCC(F)(F)F
InChIInChI=1S/C8H7ClF3NO2/c9-5-3-6(7(14)15)13(4-5)2-1-8(10,11)12/h3-4H,1-2H2,(H,14,15)
InChIKeySCCALEXNMAZYNZ-UHFFFAOYSA-N
XLogP2.79
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.60
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-chloro-1-(3,3,3-trifluoropropyl)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

Related Compounds

4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid
CID 114602972
4-chloro-1-(2-methylsulfanylethyl)pyrrole-2-carboxylic acid
CID 114605520
4-chloro-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylic acid
CID 114603191
4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid
CID 114606965
4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid
CID 114605686
4-chloro-1-[2-[ethyl(methyl)amino]ethyl]pyrrole-2-carboxylic acid
CID 114605104
4-chloro-1-(3-pyrazol-1-ylpropyl)pyrrole-2-carboxylic acid
CID 114606546
2-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid
CID 50896725
4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 114603713
4-chloro-1-(2-ethoxy-2-oxoethyl)pyrrole-2-carboxylic acid
CID 114604108
4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid
CID 114605462
2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220024

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid (CID 114605321) is 4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid is O=C(O)c1cc(Cl)cn1CCC(F)(F)F.
What is the InChIKey of 4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid?
The InChIKey is SCCALEXNMAZYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO2/c9-5-3-6(7(14)15)13(4-5)2-1-8(10,11)12/h3-4H,1-2H2,(H,14,15).
What are the key properties of 4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid?
4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid has a molecular weight of 241.60 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3,3,3-trifluoropropyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).