2-(azetidin-3-ylidene)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide

C13H20F3N3O — CID 116675893

IUPAC2-(azetidin-3-ylidene)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide
SMILESCC(C(=O)NCC1CCN(CC(F)(F)F)C1)=C1CNC1
InChIInChI=1S/C13H20F3N3O/c1-9(11-5-17-6-11)12(20)18-4-10-2-3-19(7-10)8-13(14,15)16/h10,17H,2-8H2,1H3,(H,18,20)
InChIKeyTUJDFWRZWUMATQ-UHFFFAOYSA-N
MW291.32 g/mol
LogP0.91
Rot. Bonds4

About 2-(azetidin-3-ylidene)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide

2-(azetidin-3-ylidene)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide (PubChem CID 116675893) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide
PubChem CID116675893
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name2-(azetidin-3-ylidene)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide
SMILESCC(C(=O)NCC1CCN(CC(F)(F)F)C1)=C1CNC1
InChIInChI=1S/C13H20F3N3O/c1-9(11-5-17-6-11)12(20)18-4-10-2-3-19(7-10)8-13(14,15)16/h10,17H,2-8H2,1H3,(H,18,20)
InChIKeyTUJDFWRZWUMATQ-UHFFFAOYSA-N
XLogP0.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(azetidin-3-ylidene)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide 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 2-(azetidin-3-ylidene)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide (CID 116675893) is 2-(azetidin-3-ylidene)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide is CC(C(=O)NCC1CCN(CC(F)(F)F)C1)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide?
The InChIKey is TUJDFWRZWUMATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-9(11-5-17-6-11)12(20)18-4-10-2-3-19(7-10)8-13(14,15)16/h10,17H,2-8H2,1H3,(H,18,20).
What are the key properties of 2-(azetidin-3-ylidene)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide?
2-(azetidin-3-ylidene)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide has a molecular weight of 291.32 g/mol, XLogP of 0.91, 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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide is sourced from PubChem (CID 116675893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).