4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid

C15H16F3NO2 — CID 115560400

IUPAC4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(N2CC3CCCC3C2)cc1C(F)(F)F
InChIInChI=1S/C15H16F3NO2/c16-15(17,18)13-6-11(4-5-12(13)14(20)21)19-7-9-2-1-3-10(9)8-19/h4-6,9-10H,1-3,7-8H2,(H,20,21)
InChIKeyWGXIBLNDJQURDB-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.64
Rot. Bonds2

About 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid

4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid (PubChem CID 115560400) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid
PubChem CID115560400
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(N2CC3CCCC3C2)cc1C(F)(F)F
InChIInChI=1S/C15H16F3NO2/c16-15(17,18)13-6-11(4-5-12(13)14(20)21)19-7-9-2-1-3-10(9)8-19/h4-6,9-10H,1-3,7-8H2,(H,20,21)
InChIKeyWGXIBLNDJQURDB-UHFFFAOYSA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic 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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid (CID 115560400) is 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(N2CC3CCCC3C2)cc1C(F)(F)F.
What is the InChIKey of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is WGXIBLNDJQURDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c16-15(17,18)13-6-11(4-5-12(13)14(20)21)19-7-9-2-1-3-10(9)8-19/h4-6,9-10H,1-3,7-8H2,(H,20,21).
What are the key properties of 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid?
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 299.29 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 115560400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).