2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid

C21H18F3NO2 — CID 171358053

IUPAC2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1cc(C#CC2CCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO2/c22-21(23,24)16-11-15(10-9-14-5-1-2-6-14)12-17(13-16)25-19-8-4-3-7-18(19)20(26)27/h3-4,7-8,11-14,25H,1-2,5-6H2,(H,26,27)
InChIKeyOLEOWNOUALXQNA-UHFFFAOYSA-N
MW373.37 g/mol
LogP5.69
Rot. Bonds3

About 2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid

2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid (PubChem CID 171358053) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid
PubChem CID171358053
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1cc(C#CC2CCCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO2/c22-21(23,24)16-11-15(10-9-14-5-1-2-6-14)12-17(13-16)25-19-8-4-3-7-18(19)20(26)27/h3-4,7-8,11-14,25H,1-2,5-6H2,(H,26,27)
InChIKeyOLEOWNOUALXQNA-UHFFFAOYSA-N
XLogP5.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid (CID 171358053) is 2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid is O=C(O)c1ccccc1Nc1cc(C#CC2CCCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is OLEOWNOUALXQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2/c22-21(23,24)16-11-15(10-9-14-5-1-2-6-14)12-17(13-16)25-19-8-4-3-7-18(19)20(26)27/h3-4,7-8,11-14,25H,1-2,5-6H2,(H,26,27).
What are the key properties of 2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid?
2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 373.37 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyclopentylethynyl)-5-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 171358053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).