N-(2,2,2-trifluoroacetyl)prop-2-enamide

C5H4F3NO2 — CID 21266742

IUPACN-(2,2,2-trifluoroacetyl)prop-2-enamide
SMILESC=CC(=O)NC(=O)C(F)(F)F
InChIInChI=1S/C5H4F3NO2/c1-2-3(10)9-4(11)5(6,7)8/h2H,1H2,(H,9,10,11)
InChIKeyBPPJZTYFZDONSU-UHFFFAOYSA-N
MW167.09 g/mol
LogP0.38
Rot. Bonds1

About N-(2,2,2-trifluoroacetyl)prop-2-enamide

N-(2,2,2-trifluoroacetyl)prop-2-enamide (PubChem CID 21266742) has the molecular formula C5H4F3NO2 and a molecular weight of 167.09 g/mol. Its IUPAC name is N-(2,2,2-trifluoroacetyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2,2,2-trifluoroacetyl)prop-2-enamide
PubChem CID21266742
Molecular FormulaC5H4F3NO2
Molecular Weight167.09 g/mol
Exact Mass167.02
IUPAC NameN-(2,2,2-trifluoroacetyl)prop-2-enamide
SMILESC=CC(=O)NC(=O)C(F)(F)F
InChIInChI=1S/C5H4F3NO2/c1-2-3(10)9-4(11)5(6,7)8/h2H,1H2,(H,9,10,11)
InChIKeyBPPJZTYFZDONSU-UHFFFAOYSA-N
XLogP0.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.09
LogP ≤ 50.38
H-Bond Donors ≤ 51
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 N-(2,2,2-trifluoroacetyl)prop-2-enamide?
The IUPAC name of N-(2,2,2-trifluoroacetyl)prop-2-enamide (CID 21266742) is N-(2,2,2-trifluoroacetyl)prop-2-enamide.
What is the SMILES notation for N-(2,2,2-trifluoroacetyl)prop-2-enamide?
The canonical SMILES for N-(2,2,2-trifluoroacetyl)prop-2-enamide is C=CC(=O)NC(=O)C(F)(F)F.
What is the InChIKey of N-(2,2,2-trifluoroacetyl)prop-2-enamide?
The InChIKey is BPPJZTYFZDONSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO2/c1-2-3(10)9-4(11)5(6,7)8/h2H,1H2,(H,9,10,11).
What are the key properties of N-(2,2,2-trifluoroacetyl)prop-2-enamide?
N-(2,2,2-trifluoroacetyl)prop-2-enamide has a molecular weight of 167.09 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroacetyl)prop-2-enamide is sourced from PubChem (CID 21266742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).