4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid

C17H9F3O4 — CID 59676282

IUPAC4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid
SMILESO=C(O)c1ccc(C#Cc2ccccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C17H9F3O4/c18-17(19,20)14-4-2-1-3-11(14)7-5-10-6-8-12(15(21)22)13(9-10)16(23)24/h1-4,6,8-9H,(H,21,22)(H,23,24)
InChIKeyNGOUIIXYBKPOQB-UHFFFAOYSA-N
MW334.25 g/mol
LogP3.50
Rot. Bonds2

About 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid

4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid (PubChem CID 59676282) has the molecular formula C17H9F3O4 and a molecular weight of 334.25 g/mol. Its IUPAC name is 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid.

Molecular Properties

Compound Name4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid
PubChem CID59676282
Molecular FormulaC17H9F3O4
Molecular Weight334.25 g/mol
Exact Mass334.05
IUPAC Name4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid
SMILESO=C(O)c1ccc(C#Cc2ccccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C17H9F3O4/c18-17(19,20)14-4-2-1-3-11(14)7-5-10-6-8-12(15(21)22)13(9-10)16(23)24/h1-4,6,8-9H,(H,21,22)(H,23,24)
InChIKeyNGOUIIXYBKPOQB-UHFFFAOYSA-N
XLogP3.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 53.50
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 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid?
The IUPAC name of 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid (CID 59676282) is 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid.
What is the SMILES notation for 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid?
The canonical SMILES for 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid is O=C(O)c1ccc(C#Cc2ccccc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid?
The InChIKey is NGOUIIXYBKPOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3O4/c18-17(19,20)14-4-2-1-3-11(14)7-5-10-6-8-12(15(21)22)13(9-10)16(23)24/h1-4,6,8-9H,(H,21,22)(H,23,24).
What are the key properties of 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid?
4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid has a molecular weight of 334.25 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid is sourced from PubChem (CID 59676282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).