3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide

C13H14F3NO — CID 118438110

IUPAC3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide
SMILESCC(C)=CC(=O)N(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H14F3NO/c1-10(2)8-12(18)17(9-13(14,15)16)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyOXJSOOOQVZFOLI-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.55
Rot. Bonds3

About 3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide

3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide (PubChem CID 118438110) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide
PubChem CID118438110
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide
SMILESCC(C)=CC(=O)N(CC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H14F3NO/c1-10(2)8-12(18)17(9-13(14,15)16)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3
InChIKeyOXJSOOOQVZFOLI-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.55
H-Bond Donors ≤ 50
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 3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide?
The IUPAC name of 3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide (CID 118438110) is 3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide.
What is the SMILES notation for 3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide?
The canonical SMILES for 3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide is CC(C)=CC(=O)N(CC(F)(F)F)c1ccccc1.
What is the InChIKey of 3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide?
The InChIKey is OXJSOOOQVZFOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-10(2)8-12(18)17(9-13(14,15)16)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3.
What are the key properties of 3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide?
3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide has a molecular weight of 257.25 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide is sourced from PubChem (CID 118438110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).