4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid

C16H7F5O3 — CID 121271168

IUPAC4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C#Cc2cc(F)c(O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C16H7F5O3/c17-12-7-14(22)13(18)6-9(12)3-1-8-2-4-10(15(23)24)5-11(8)16(19,20)21/h2,4-7,22H,(H,23,24)
InChIKeyGPUNFLKJIARBOQ-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.79
Rot. Bonds1

About 4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid

4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 121271168) has the molecular formula C16H7F5O3 and a molecular weight of 342.22 g/mol. Its IUPAC name is 4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid
PubChem CID121271168
Molecular FormulaC16H7F5O3
Molecular Weight342.22 g/mol
Exact Mass342.03
IUPAC Name4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(C#Cc2cc(F)c(O)cc2F)c(C(F)(F)F)c1
InChIInChI=1S/C16H7F5O3/c17-12-7-14(22)13(18)6-9(12)3-1-8-2-4-10(15(23)24)5-11(8)16(19,20)21/h2,4-7,22H,(H,23,24)
InChIKeyGPUNFLKJIARBOQ-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'}

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Related Compounds

2,5-difluoro-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
CID 121271467
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
3-(3-fluoropropyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoic acid
CID 121271407
3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485195
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid
CID 145059507
4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid
CID 139971015
4-cyano-3-(trifluoromethyl)benzamide
CID 22284887
3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 86661428
3-hydroxy-4,5-bis(trifluoromethyl)benzoic acid
CID 134639121
dichloro(oxido)sulfanium;4-fluoro-3-hydroxybenzoic acid
CID 174555933
4-(bromomethyl)-3-(trifluoromethyl)benzoic acid
CID 23145893

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid (CID 121271168) is 4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(C#Cc2cc(F)c(O)cc2F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is GPUNFLKJIARBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F5O3/c17-12-7-14(22)13(18)6-9(12)3-1-8-2-4-10(15(23)24)5-11(8)16(19,20)21/h2,4-7,22H,(H,23,24).
What are the key properties of 4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid?
4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)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 4-[2-(2,5-difluoro-4-hydroxyphenyl)ethynyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 121271168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).