2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide

C11H9ClFNO2 — CID 76695326

IUPAC2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide
SMILESCC(=O)C(=Cc1ccc(Cl)c(F)c1)C(N)=O
InChIInChI=1S/C11H9ClFNO2/c1-6(15)8(11(14)16)4-7-2-3-9(12)10(13)5-7/h2-5H,1H3,(H2,14,16)
InChIKeyYWDXXIDAWWPLJE-UHFFFAOYSA-N
MW241.65 g/mol
LogP1.94
Rot. Bonds3

About 2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide

2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide (PubChem CID 76695326) has the molecular formula C11H9ClFNO2 and a molecular weight of 241.65 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide
PubChem CID76695326
Molecular FormulaC11H9ClFNO2
Molecular Weight241.65 g/mol
Exact Mass241.03
IUPAC Name2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide
SMILESCC(=O)C(=Cc1ccc(Cl)c(F)c1)C(N)=O
InChIInChI=1S/C11H9ClFNO2/c1-6(15)8(11(14)16)4-7-2-3-9(12)10(13)5-7/h2-5H,1H3,(H2,14,16)
InChIKeyYWDXXIDAWWPLJE-UHFFFAOYSA-N
XLogP1.94
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.65
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide (CID 76695326) is 2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide is CC(=O)C(=Cc1ccc(Cl)c(F)c1)C(N)=O.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide?
The InChIKey is YWDXXIDAWWPLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO2/c1-6(15)8(11(14)16)4-7-2-3-9(12)10(13)5-7/h2-5H,1H3,(H2,14,16).
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide?
2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide has a molecular weight of 241.65 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methylidene]-3-oxobutanamide is sourced from PubChem (CID 76695326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).