3-(trifluoromethyl)but-3-enamide

C5H6F3NO — CID 170197438

IUPAC3-(trifluoromethyl)but-3-enamide
SMILESC=C(CC(N)=O)C(F)(F)F
InChIInChI=1S/C5H6F3NO/c1-3(2-4(9)10)5(6,7)8/h1-2H2,(H2,9,10)
InChIKeyGXOXEXGGWAXOKL-UHFFFAOYSA-N
MW153.10 g/mol
LogP0.98
Rot. Bonds2

About 3-(trifluoromethyl)but-3-enamide

3-(trifluoromethyl)but-3-enamide (PubChem CID 170197438) has the molecular formula C5H6F3NO and a molecular weight of 153.10 g/mol. Its IUPAC name is 3-(trifluoromethyl)but-3-enamide.

Molecular Properties

Compound Name3-(trifluoromethyl)but-3-enamide
PubChem CID170197438
Molecular FormulaC5H6F3NO
Molecular Weight153.10 g/mol
Exact Mass153.04
IUPAC Name3-(trifluoromethyl)but-3-enamide
SMILESC=C(CC(N)=O)C(F)(F)F
InChIInChI=1S/C5H6F3NO/c1-3(2-4(9)10)5(6,7)8/h1-2H2,(H2,9,10)
InChIKeyGXOXEXGGWAXOKL-UHFFFAOYSA-N
XLogP0.98
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.10
LogP ≤ 50.98
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 3-(trifluoromethyl)but-3-enamide?
The IUPAC name of 3-(trifluoromethyl)but-3-enamide (CID 170197438) is 3-(trifluoromethyl)but-3-enamide.
What is the SMILES notation for 3-(trifluoromethyl)but-3-enamide?
The canonical SMILES for 3-(trifluoromethyl)but-3-enamide is C=C(CC(N)=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)but-3-enamide?
The InChIKey is GXOXEXGGWAXOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3NO/c1-3(2-4(9)10)5(6,7)8/h1-2H2,(H2,9,10).
What are the key properties of 3-(trifluoromethyl)but-3-enamide?
3-(trifluoromethyl)but-3-enamide has a molecular weight of 153.10 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)but-3-enamide is sourced from PubChem (CID 170197438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).