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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Related Compounds

4-[2-(3,4-dicarboxyphenyl)ethynyl]phthalic acid
CID 146344853
4-[2-(4-phenylphenyl)ethynyl]phthalic acid
CID 11537443
4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid
CID 139987206
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid
CID 145059507
4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid
CID 11493184
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199
5-[2-(trifluoromethyl)phenyl]pent-2-en-4-ynoic acid
CID 173277440
1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene
CID 134856617
methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
CID 70838890
2-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 101430061
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
2-[2-[2-(3-phenylphenyl)ethynyl]phenyl]terephthalic acid
CID 22140305

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).