4,4-difluorobut-2-enamide

C4H5F2NO — CID 174156363

IUPAC4,4-difluorobut-2-enamide
SMILESNC(=O)C=CC(F)F
InChIInChI=1S/C4H5F2NO/c5-3(6)1-2-4(7)8/h1-3H,(H2,7,8)
InChIKeyOBUMROKBNQHUBJ-UHFFFAOYSA-N
MW121.09 g/mol
LogP0.29
Rot. Bonds2

About 4,4-difluorobut-2-enamide

4,4-difluorobut-2-enamide (PubChem CID 174156363) has the molecular formula C4H5F2NO and a molecular weight of 121.09 g/mol. Its IUPAC name is 4,4-difluorobut-2-enamide.

Molecular Properties

Compound Name4,4-difluorobut-2-enamide
PubChem CID174156363
Molecular FormulaC4H5F2NO
Molecular Weight121.09 g/mol
Exact Mass121.03
IUPAC Name4,4-difluorobut-2-enamide
SMILESNC(=O)C=CC(F)F
InChIInChI=1S/C4H5F2NO/c5-3(6)1-2-4(7)8/h1-3H,(H2,7,8)
InChIKeyOBUMROKBNQHUBJ-UHFFFAOYSA-N
XLogP0.29
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.09
LogP ≤ 50.29
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 4,4-difluorobut-2-enamide?
The IUPAC name of 4,4-difluorobut-2-enamide (CID 174156363) is 4,4-difluorobut-2-enamide.
What is the SMILES notation for 4,4-difluorobut-2-enamide?
The canonical SMILES for 4,4-difluorobut-2-enamide is NC(=O)C=CC(F)F.
What is the InChIKey of 4,4-difluorobut-2-enamide?
The InChIKey is OBUMROKBNQHUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2NO/c5-3(6)1-2-4(7)8/h1-3H,(H2,7,8).
What are the key properties of 4,4-difluorobut-2-enamide?
4,4-difluorobut-2-enamide has a molecular weight of 121.09 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorobut-2-enamide is sourced from PubChem (CID 174156363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).