2,2-difluoro-3-methylbut-3-enamide

C5H7F2NO — CID 91451930

IUPAC2,2-difluoro-3-methylbut-3-enamide
SMILESC=C(C)C(F)(F)C(N)=O
InChIInChI=1S/C5H7F2NO/c1-3(2)5(6,7)4(8)9/h1H2,2H3,(H2,8,9)
InChIKeyXZALZVFWXGUNAW-UHFFFAOYSA-N
MW135.11 g/mol
LogP0.68
Rot. Bonds2

About 2,2-difluoro-3-methylbut-3-enamide

2,2-difluoro-3-methylbut-3-enamide (PubChem CID 91451930) has the molecular formula C5H7F2NO and a molecular weight of 135.11 g/mol. Its IUPAC name is 2,2-difluoro-3-methylbut-3-enamide.

Molecular Properties

Compound Name2,2-difluoro-3-methylbut-3-enamide
PubChem CID91451930
Molecular FormulaC5H7F2NO
Molecular Weight135.11 g/mol
Exact Mass135.05
IUPAC Name2,2-difluoro-3-methylbut-3-enamide
SMILESC=C(C)C(F)(F)C(N)=O
InChIInChI=1S/C5H7F2NO/c1-3(2)5(6,7)4(8)9/h1H2,2H3,(H2,8,9)
InChIKeyXZALZVFWXGUNAW-UHFFFAOYSA-N
XLogP0.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.11
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-methylbut-3-enamide?
The IUPAC name of 2,2-difluoro-3-methylbut-3-enamide (CID 91451930) is 2,2-difluoro-3-methylbut-3-enamide.
What is the SMILES notation for 2,2-difluoro-3-methylbut-3-enamide?
The canonical SMILES for 2,2-difluoro-3-methylbut-3-enamide is C=C(C)C(F)(F)C(N)=O.
What is the InChIKey of 2,2-difluoro-3-methylbut-3-enamide?
The InChIKey is XZALZVFWXGUNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO/c1-3(2)5(6,7)4(8)9/h1H2,2H3,(H2,8,9).
What are the key properties of 2,2-difluoro-3-methylbut-3-enamide?
2,2-difluoro-3-methylbut-3-enamide has a molecular weight of 135.11 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-methylbut-3-enamide is sourced from PubChem (CID 91451930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).