3-[6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid

C10H9F3O3 — CID 155668195

IUPAC3-[6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid
SMILESO=C(O)CCC1C=CC=C(C(F)(F)F)C1=O
InChIInChI=1S/C10H9F3O3/c11-10(12,13)7-3-1-2-6(9(7)16)4-5-8(14)15/h1-3,6H,4-5H2,(H,14,15)
InChIKeyDDUDAEAZGGNKJY-UHFFFAOYSA-N
MW234.17 g/mol
LogP2.10
Rot. Bonds3

About 3-[6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid

3-[6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid (PubChem CID 155668195) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is 3-[6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid
PubChem CID155668195
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name3-[6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid
SMILESO=C(O)CCC1C=CC=C(C(F)(F)F)C1=O
InChIInChI=1S/C10H9F3O3/c11-10(12,13)7-3-1-2-6(9(7)16)4-5-8(14)15/h1-3,6H,4-5H2,(H,14,15)
InChIKeyDDUDAEAZGGNKJY-UHFFFAOYSA-N
XLogP2.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid?
The IUPAC name of 3-[6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid (CID 155668195) is 3-[6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid?
The canonical SMILES for 3-[6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid is O=C(O)CCC1C=CC=C(C(F)(F)F)C1=O.
What is the InChIKey of 3-[6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid?
The InChIKey is DDUDAEAZGGNKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c11-10(12,13)7-3-1-2-6(9(7)16)4-5-8(14)15/h1-3,6H,4-5H2,(H,14,15).
What are the key properties of 3-[6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid?
3-[6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid has a molecular weight of 234.17 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-oxo-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoic acid is sourced from PubChem (CID 155668195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).