(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide

C₁₀H₁₃F₃N₂O — CID 155620849

About (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide

(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (PubChem CID 155620849) has the molecular formula C₁₀H₁₃F₃N₂O and a molecular weight of 234.22 g/mol. Its IUPAC name is (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
• PubChem CID: 155620849
• Molecular Formula: C₁₀H₁₃F₃N₂O
• Molecular Weight: 234.22 g/mol
• Exact Mass: 234.10
• IUPAC Name: (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
• SMILES: [C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/C(F)(F)F
• InChI: InChI=1S/C10H13F3N2O/c1-4-15(8(2)7-14-3)9(16)5-6-10(11,12)13/h5-6,8H,4,7H2,1-2H3/b6-5+/t8-/m1/s1
• InChIKey: TZEGAWWNYJEFHC-HQZHTGGTSA-N
• XLogP: 2.26
• TPSA: 24.67 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	234.22
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?

The IUPAC name of (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (CID 155620849) is (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.

What is the SMILES notation for (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?

The canonical SMILES for (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is [C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/C(F)(F)F.

What is the InChIKey of (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?

The InChIKey is TZEGAWWNYJEFHC-HQZHTGGTSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-4-15(8(2)7-14-3)9(16)5-6-10(11,12)13/h5-6,8H,4,7H2,1-2H3/b6-5+/t8-/m1/s1.

What are the key properties of (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?

(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide has a molecular weight of 234.22 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is sourced from PubChem (CID 155620849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155620849 — identifiers, structure, computed properties (public domain)

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