2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one

C13H21F2NO3 — CID 158368253

IUPAC2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one
SMILESCC(=O)C(F)=C(C)C.CON(C)C(=O)C(F)=C(C)C
InChIInChI=1S/C7H12FNO2.C6H9FO/c1-5(2)6(8)7(10)9(3)11-4;1-4(2)6(7)5(3)8/h1-4H3;1-3H3
InChIKeyGUHGCOOJAUMXJI-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.11
Rot. Bonds3

About 2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one

2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one (PubChem CID 158368253) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one
PubChem CID158368253
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Name2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one
SMILESCC(=O)C(F)=C(C)C.CON(C)C(=O)C(F)=C(C)C
InChIInChI=1S/C7H12FNO2.C6H9FO/c1-5(2)6(8)7(10)9(3)11-4;1-4(2)6(7)5(3)8/h1-4H3;1-3H3
InChIKeyGUHGCOOJAUMXJI-UHFFFAOYSA-N
XLogP3.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one?
The IUPAC name of 2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one (CID 158368253) is 2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one.
What is the SMILES notation for 2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one?
The canonical SMILES for 2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one is CC(=O)C(F)=C(C)C.CON(C)C(=O)C(F)=C(C)C.
What is the InChIKey of 2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one?
The InChIKey is GUHGCOOJAUMXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNO2.C6H9FO/c1-5(2)6(8)7(10)9(3)11-4;1-4(2)6(7)5(3)8/h1-4H3;1-3H3.
What are the key properties of 2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one?
2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one has a molecular weight of 277.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methoxy-N,3-dimethylbut-2-enamide;3-fluoro-4-methylpent-3-en-2-one is sourced from PubChem (CID 158368253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).