2-(4-acetamidobut-1-enyl)-4-fluorobenzamide

C13H15FN2O2 — CID 170489130

IUPAC2-(4-acetamidobut-1-enyl)-4-fluorobenzamide
SMILESCC(=O)NCCC=Cc1cc(F)ccc1C(N)=O
InChIInChI=1S/C13H15FN2O2/c1-9(17)16-7-3-2-4-10-8-11(14)5-6-12(10)13(15)18/h2,4-6,8H,3,7H2,1H3,(H2,15,18)(H,16,17)
InChIKeyIWGCQQMMPCNWSD-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.46
Rot. Bonds5

About 2-(4-acetamidobut-1-enyl)-4-fluorobenzamide

2-(4-acetamidobut-1-enyl)-4-fluorobenzamide (PubChem CID 170489130) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-(4-acetamidobut-1-enyl)-4-fluorobenzamide.

Molecular Properties

Compound Name2-(4-acetamidobut-1-enyl)-4-fluorobenzamide
PubChem CID170489130
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name2-(4-acetamidobut-1-enyl)-4-fluorobenzamide
SMILESCC(=O)NCCC=Cc1cc(F)ccc1C(N)=O
InChIInChI=1S/C13H15FN2O2/c1-9(17)16-7-3-2-4-10-8-11(14)5-6-12(10)13(15)18/h2,4-6,8H,3,7H2,1H3,(H2,15,18)(H,16,17)
InChIKeyIWGCQQMMPCNWSD-UHFFFAOYSA-N
XLogP1.46
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidobut-1-enyl)-4-fluorobenzamide?
The IUPAC name of 2-(4-acetamidobut-1-enyl)-4-fluorobenzamide (CID 170489130) is 2-(4-acetamidobut-1-enyl)-4-fluorobenzamide.
What is the SMILES notation for 2-(4-acetamidobut-1-enyl)-4-fluorobenzamide?
The canonical SMILES for 2-(4-acetamidobut-1-enyl)-4-fluorobenzamide is CC(=O)NCCC=Cc1cc(F)ccc1C(N)=O.
What is the InChIKey of 2-(4-acetamidobut-1-enyl)-4-fluorobenzamide?
The InChIKey is IWGCQQMMPCNWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-9(17)16-7-3-2-4-10-8-11(14)5-6-12(10)13(15)18/h2,4-6,8H,3,7H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of 2-(4-acetamidobut-1-enyl)-4-fluorobenzamide?
2-(4-acetamidobut-1-enyl)-4-fluorobenzamide has a molecular weight of 250.27 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidobut-1-enyl)-4-fluorobenzamide is sourced from PubChem (CID 170489130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).