4-[2-(trifluoromethoxy)ethenyl]benzoic acid

C10H7F3O3 — CID 174718122

IUPAC4-[2-(trifluoromethoxy)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(C=COC(F)(F)F)cc1
InChIInChI=1S/C10H7F3O3/c11-10(12,13)16-6-5-7-1-3-8(4-2-7)9(14)15/h1-6H,(H,14,15)
InChIKeyHQRGBQMRHLPQKO-UHFFFAOYSA-N
MW232.16 g/mol
LogP2.89
Rot. Bonds3

About 4-[2-(trifluoromethoxy)ethenyl]benzoic acid

4-[2-(trifluoromethoxy)ethenyl]benzoic acid (PubChem CID 174718122) has the molecular formula C10H7F3O3 and a molecular weight of 232.16 g/mol. Its IUPAC name is 4-[2-(trifluoromethoxy)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(trifluoromethoxy)ethenyl]benzoic acid
PubChem CID174718122
Molecular FormulaC10H7F3O3
Molecular Weight232.16 g/mol
Exact Mass232.03
IUPAC Name4-[2-(trifluoromethoxy)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(C=COC(F)(F)F)cc1
InChIInChI=1S/C10H7F3O3/c11-10(12,13)16-6-5-7-1-3-8(4-2-7)9(14)15/h1-6H,(H,14,15)
InChIKeyHQRGBQMRHLPQKO-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
CID 20519037
4-[(Z)-prop-1-enyl]benzoic acid
CID 70130780
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
4-[2-(4-carboxyphenyl)ethenyl]benzoic acid;methyl dihydrogen phosphate
CID 67852899
terephthalic acid
CID 160582437
4-(3-chloroprop-1-enyl)benzoic acid
CID 169477180
4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid
CID 142780998
4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid
CID 142730477
azanium 4-formylbenzoic acid
CID 21271797
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethoxy)ethenyl]benzoic acid?
The IUPAC name of 4-[2-(trifluoromethoxy)ethenyl]benzoic acid (CID 174718122) is 4-[2-(trifluoromethoxy)ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-(trifluoromethoxy)ethenyl]benzoic acid?
The canonical SMILES for 4-[2-(trifluoromethoxy)ethenyl]benzoic acid is O=C(O)c1ccc(C=COC(F)(F)F)cc1.
What is the InChIKey of 4-[2-(trifluoromethoxy)ethenyl]benzoic acid?
The InChIKey is HQRGBQMRHLPQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O3/c11-10(12,13)16-6-5-7-1-3-8(4-2-7)9(14)15/h1-6H,(H,14,15).
What are the key properties of 4-[2-(trifluoromethoxy)ethenyl]benzoic acid?
4-[2-(trifluoromethoxy)ethenyl]benzoic acid has a molecular weight of 232.16 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethoxy)ethenyl]benzoic acid is sourced from PubChem (CID 174718122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).