2-(prop-2-enylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

C11H18F3N3O — CID 79279642

IUPAC2-(prop-2-enylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESC=CCNCC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O/c1-2-3-15-8-10(18)17-6-4-16(5-7-17)9-11(12,13)14/h2,15H,1,3-9H2
InChIKeyCURADZHNTLGTPH-UHFFFAOYSA-N
MW265.28 g/mol
LogP0.47
Rot. Bonds5

About 2-(prop-2-enylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone

2-(prop-2-enylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (PubChem CID 79279642) has the molecular formula C11H18F3N3O and a molecular weight of 265.28 g/mol. Its IUPAC name is 2-(prop-2-enylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(prop-2-enylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
PubChem CID79279642
Molecular FormulaC11H18F3N3O
Molecular Weight265.28 g/mol
Exact Mass265.14
IUPAC Name2-(prop-2-enylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
SMILESC=CCNCC(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H18F3N3O/c1-2-3-15-8-10(18)17-6-4-16(5-7-17)9-11(12,13)14/h2,15H,1,3-9H2
InChIKeyCURADZHNTLGTPH-UHFFFAOYSA-N
XLogP0.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-enylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(prop-2-enylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone (CID 79279642) is 2-(prop-2-enylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(prop-2-enylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(prop-2-enylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is C=CCNCC(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-(prop-2-enylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
The InChIKey is CURADZHNTLGTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O/c1-2-3-15-8-10(18)17-6-4-16(5-7-17)9-11(12,13)14/h2,15H,1,3-9H2.
What are the key properties of 2-(prop-2-enylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone?
2-(prop-2-enylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone has a molecular weight of 265.28 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-enylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 79279642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).