2-(azetidin-3-ylidene)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)propanamide

C12H18F3N3O2 — CID 116676509

IUPAC2-(azetidin-3-ylidene)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C(=O)N(CC(=O)N(C)C)CC(F)(F)F)=C1CNC1
InChIInChI=1S/C12H18F3N3O2/c1-8(9-4-16-5-9)11(20)18(7-12(13,14)15)6-10(19)17(2)3/h16H,4-7H2,1-3H3
InChIKeyBUSHPRSQGLTKRZ-UHFFFAOYSA-N
MW293.29 g/mol
LogP0.39
Rot. Bonds4

About 2-(azetidin-3-ylidene)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)propanamide

2-(azetidin-3-ylidene)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 116676509) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID116676509
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name2-(azetidin-3-ylidene)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C(=O)N(CC(=O)N(C)C)CC(F)(F)F)=C1CNC1
InChIInChI=1S/C12H18F3N3O2/c1-8(9-4-16-5-9)11(20)18(7-12(13,14)15)6-10(19)17(2)3/h16H,4-7H2,1-3H3
InChIKeyBUSHPRSQGLTKRZ-UHFFFAOYSA-N
XLogP0.39
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 50.39
H-Bond Donors ≤ 51
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-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)propanamide (CID 116676509) is 2-(azetidin-3-ylidene)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)propanamide is CC(C(=O)N(CC(=O)N(C)C)CC(F)(F)F)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is BUSHPRSQGLTKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-8(9-4-16-5-9)11(20)18(7-12(13,14)15)6-10(19)17(2)3/h16H,4-7H2,1-3H3.
What are the key properties of 2-(azetidin-3-ylidene)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)propanamide?
2-(azetidin-3-ylidene)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 293.29 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 116676509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).