2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid

C12H9F3O3 — CID 57255562

IUPAC2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid
SMILESCC(=O)C(C(=O)O)=C(C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H9F3O3/c1-5(10(6(2)16)12(17)18)7-3-8(13)11(15)9(14)4-7/h3-4H,1-2H3,(H,17,18)
InChIKeyUIKCQJHOHLFUTR-UHFFFAOYSA-N
MW258.19 g/mol
LogP2.55
Rot. Bonds3

About 2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid

2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid (PubChem CID 57255562) has the molecular formula C12H9F3O3 and a molecular weight of 258.19 g/mol. Its IUPAC name is 2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid.

Molecular Properties

Compound Name2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid
PubChem CID57255562
Molecular FormulaC12H9F3O3
Molecular Weight258.19 g/mol
Exact Mass258.05
IUPAC Name2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid
SMILESCC(=O)C(C(=O)O)=C(C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H9F3O3/c1-5(10(6(2)16)12(17)18)7-3-8(13)11(15)9(14)4-7/h3-4H,1-2H3,(H,17,18)
InChIKeyUIKCQJHOHLFUTR-UHFFFAOYSA-N
XLogP2.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid?
The IUPAC name of 2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid (CID 57255562) is 2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid.
What is the SMILES notation for 2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid?
The canonical SMILES for 2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid is CC(=O)C(C(=O)O)=C(C)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid?
The InChIKey is UIKCQJHOHLFUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O3/c1-5(10(6(2)16)12(17)18)7-3-8(13)11(15)9(14)4-7/h3-4H,1-2H3,(H,17,18).
What are the key properties of 2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid?
2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid has a molecular weight of 258.19 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-(3,4,5-trifluorophenyl)but-2-enoic acid is sourced from PubChem (CID 57255562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).