(E)-N-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide

C9H15F3N2O — CID 162375580

IUPAC(E)-N-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide
SMILESCCNC(=O)/C=C/CN(C)CC(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-3-13-8(15)5-4-6-14(2)7-9(10,11)12/h4-5H,3,6-7H2,1-2H3,(H,13,15)/b5-4+
InChIKeyUPWZDYCYNHVKDI-SNAWJCMRSA-N
MW224.23 g/mol
LogP1.17
Rot. Bonds5

About (E)-N-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide

(E)-N-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide (PubChem CID 162375580) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is (E)-N-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide
PubChem CID162375580
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Name(E)-N-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide
SMILESCCNC(=O)/C=C/CN(C)CC(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-3-13-8(15)5-4-6-14(2)7-9(10,11)12/h4-5H,3,6-7H2,1-2H3,(H,13,15)/b5-4+
InChIKeyUPWZDYCYNHVKDI-SNAWJCMRSA-N
XLogP1.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-N-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide?
The IUPAC name of (E)-N-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide (CID 162375580) is (E)-N-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide.
What is the SMILES notation for (E)-N-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide?
The canonical SMILES for (E)-N-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide is CCNC(=O)/C=C/CN(C)CC(F)(F)F.
What is the InChIKey of (E)-N-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide?
The InChIKey is UPWZDYCYNHVKDI-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15F3N2O/c1-3-13-8(15)5-4-6-14(2)7-9(10,11)12/h4-5H,3,6-7H2,1-2H3,(H,13,15)/b5-4+.
What are the key properties of (E)-N-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide?
(E)-N-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide has a molecular weight of 224.23 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide is sourced from PubChem (CID 162375580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).