4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide

C8H12F3NO — CID 123567610

IUPAC4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide
SMILESCC(=CC(=O)NC(C)C)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-5(2)12-7(13)4-6(3)8(9,10)11/h4-5H,1-3H3,(H,12,13)
InChIKeyOEGBUTMZJPKZSH-UHFFFAOYSA-N
MW195.18 g/mol
LogP2.02
Rot. Bonds2

About 4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide

4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide (PubChem CID 123567610) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide
PubChem CID123567610
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide
SMILESCC(=CC(=O)NC(C)C)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-5(2)12-7(13)4-6(3)8(9,10)11/h4-5H,1-3H3,(H,12,13)
InChIKeyOEGBUTMZJPKZSH-UHFFFAOYSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide 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 4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide?
The IUPAC name of 4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide (CID 123567610) is 4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for 4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide?
The canonical SMILES for 4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide is CC(=CC(=O)NC(C)C)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide?
The InChIKey is OEGBUTMZJPKZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-5(2)12-7(13)4-6(3)8(9,10)11/h4-5H,1-3H3,(H,12,13).
What are the key properties of 4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide?
4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide has a molecular weight of 195.18 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methyl-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 123567610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).