2-(azetidin-3-ylidene)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide

C11H16F3N3O2 — CID 116676489

IUPAC2-(azetidin-3-ylidene)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
SMILESCC(C(=O)N(C)CC(=O)NCC(F)(F)F)=C1CNC1
InChIInChI=1S/C11H16F3N3O2/c1-7(8-3-15-4-8)10(19)17(2)5-9(18)16-6-11(12,13)14/h15H,3-6H2,1-2H3,(H,16,18)
InChIKeyIKWHMPWXOSVQCH-UHFFFAOYSA-N
MW279.26 g/mol
LogP0.04
Rot. Bonds4

About 2-(azetidin-3-ylidene)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide

2-(azetidin-3-ylidene)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide (PubChem CID 116676489) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
PubChem CID116676489
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name2-(azetidin-3-ylidene)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
SMILESCC(C(=O)N(C)CC(=O)NCC(F)(F)F)=C1CNC1
InChIInChI=1S/C11H16F3N3O2/c1-7(8-3-15-4-8)10(19)17(2)5-9(18)16-6-11(12,13)14/h15H,3-6H2,1-2H3,(H,16,18)
InChIKeyIKWHMPWXOSVQCH-UHFFFAOYSA-N
XLogP0.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(azetidin-3-ylidene)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide (CID 116676489) is 2-(azetidin-3-ylidene)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide is CC(C(=O)N(C)CC(=O)NCC(F)(F)F)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide?
The InChIKey is IKWHMPWXOSVQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-7(8-3-15-4-8)10(19)17(2)5-9(18)16-6-11(12,13)14/h15H,3-6H2,1-2H3,(H,16,18).
What are the key properties of 2-(azetidin-3-ylidene)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide?
2-(azetidin-3-ylidene)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide has a molecular weight of 279.26 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide is sourced from PubChem (CID 116676489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).