3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid

C10H7ClF2O2 — CID 79729081

IUPAC3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid
SMILESCC(=C(F)C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H7ClF2O2/c1-5(9(13)10(14)15)6-2-3-8(12)7(11)4-6/h2-4H,1H3,(H,14,15)
InChIKeyUVTKSTODBFMWCI-UHFFFAOYSA-N
MW232.61 g/mol
LogP3.26
Rot. Bonds2

About 3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid

3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid (PubChem CID 79729081) has the molecular formula C10H7ClF2O2 and a molecular weight of 232.61 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid
PubChem CID79729081
Molecular FormulaC10H7ClF2O2
Molecular Weight232.61 g/mol
Exact Mass232.01
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid
SMILESCC(=C(F)C(=O)O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H7ClF2O2/c1-5(9(13)10(14)15)6-2-3-8(12)7(11)4-6/h2-4H,1H3,(H,14,15)
InChIKeyUVTKSTODBFMWCI-UHFFFAOYSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.61
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid (CID 79729081) is 3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid is CC(=C(F)C(=O)O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid?
The InChIKey is UVTKSTODBFMWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2O2/c1-5(9(13)10(14)15)6-2-3-8(12)7(11)4-6/h2-4H,1H3,(H,14,15).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid?
3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid has a molecular weight of 232.61 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid is sourced from PubChem (CID 79729081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).