(E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide

C11H19F3N2O2 — CID 146097671

IUPAC(E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide
SMILESCCN(CC(O)C(F)(F)F)C(=O)/C=C/CN(C)C
InChIInChI=1S/C11H19F3N2O2/c1-4-16(8-9(17)11(12,13)14)10(18)6-5-7-15(2)3/h5-6,9,17H,4,7-8H2,1-3H3/b6-5+
InChIKeyBFTKDBMLQHUHBA-AATRIKPKSA-N
MW268.28 g/mol
LogP0.88
Rot. Bonds6

About (E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide

(E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide (PubChem CID 146097671) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide
PubChem CID146097671
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Name(E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide
SMILESCCN(CC(O)C(F)(F)F)C(=O)/C=C/CN(C)C
InChIInChI=1S/C11H19F3N2O2/c1-4-16(8-9(17)11(12,13)14)10(18)6-5-7-15(2)3/h5-6,9,17H,4,7-8H2,1-3H3/b6-5+
InChIKeyBFTKDBMLQHUHBA-AATRIKPKSA-N
XLogP0.88
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide 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 (E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide (CID 146097671) is (E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide is CCN(CC(O)C(F)(F)F)C(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide?
The InChIKey is BFTKDBMLQHUHBA-AATRIKPKSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-4-16(8-9(17)11(12,13)14)10(18)6-5-7-15(2)3/h5-6,9,17H,4,7-8H2,1-3H3/b6-5+.
What are the key properties of (E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide?
(E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide has a molecular weight of 268.28 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-ethyl-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide is sourced from PubChem (CID 146097671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).