2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid

C16H7F5O3 — CID 121271467

IUPAC2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1cc(F)c(C#Cc2ccc(O)cc2C(F)(F)F)cc1F
InChIInChI=1S/C16H7F5O3/c17-13-7-11(15(23)24)14(18)5-9(13)2-1-8-3-4-10(22)6-12(8)16(19,20)21/h3-7,22H,(H,23,24)
InChIKeyLUEPPDCVOBRUCO-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.79
Rot. Bonds1

About 2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid

2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid (PubChem CID 121271467) has the molecular formula C16H7F5O3 and a molecular weight of 342.22 g/mol. Its IUPAC name is 2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
PubChem CID121271467
Molecular FormulaC16H7F5O3
Molecular Weight342.22 g/mol
Exact Mass342.03
IUPAC Name2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
SMILESO=C(O)c1cc(F)c(C#Cc2ccc(O)cc2C(F)(F)F)cc1F
InChIInChI=1S/C16H7F5O3/c17-13-7-11(15(23)24)14(18)5-9(13)2-1-8-3-4-10(22)6-12(8)16(19,20)21/h3-7,22H,(H,23,24)
InChIKeyLUEPPDCVOBRUCO-UHFFFAOYSA-N
XLogP3.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]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 2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid?
The IUPAC name of 2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid (CID 121271467) is 2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid?
The canonical SMILES for 2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid is O=C(O)c1cc(F)c(C#Cc2ccc(O)cc2C(F)(F)F)cc1F.
What is the InChIKey of 2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid?
The InChIKey is LUEPPDCVOBRUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F5O3/c17-13-7-11(15(23)24)14(18)5-9(13)2-1-8-3-4-10(22)6-12(8)16(19,20)21/h3-7,22H,(H,23,24).
What are the key properties of 2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid?
2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid has a molecular weight of 342.22 g/mol, XLogP of 3.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 121271467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).