4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide

C6H9F3N2O — CID 73028050

IUPAC4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide
SMILESCNC(=O)C=C(NC)C(F)(F)F
InChIInChI=1S/C6H9F3N2O/c1-10-4(6(7,8)9)3-5(12)11-2/h3,10H,1-2H3,(H,11,12)
InChIKeyCRHGYDLZBNCAAT-UHFFFAOYSA-N
MW182.14 g/mol
LogP0.40
Rot. Bonds2

About 4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide

4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide (PubChem CID 73028050) has the molecular formula C6H9F3N2O and a molecular weight of 182.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide
PubChem CID73028050
Molecular FormulaC6H9F3N2O
Molecular Weight182.14 g/mol
Exact Mass182.07
IUPAC Name4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide
SMILESCNC(=O)C=C(NC)C(F)(F)F
InChIInChI=1S/C6H9F3N2O/c1-10-4(6(7,8)9)3-5(12)11-2/h3,10H,1-2H3,(H,11,12)
InChIKeyCRHGYDLZBNCAAT-UHFFFAOYSA-N
XLogP0.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide?
The IUPAC name of 4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide (CID 73028050) is 4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide.
What is the SMILES notation for 4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide?
The canonical SMILES for 4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide is CNC(=O)C=C(NC)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide?
The InChIKey is CRHGYDLZBNCAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O/c1-10-4(6(7,8)9)3-5(12)11-2/h3,10H,1-2H3,(H,11,12).
What are the key properties of 4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide?
4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide has a molecular weight of 182.14 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-methyl-3-(methylamino)but-2-enamide is sourced from PubChem (CID 73028050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).