(E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C₁₅H₁₈F₃NO₂ — CID 103915450

About (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 103915450) has the molecular formula C₁₅H₁₈F₃NO₂ and a molecular weight of 301.31 g/mol. Its IUPAC name is (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
• PubChem CID: 103915450
• Molecular Formula: C₁₅H₁₈F₃NO₂
• Molecular Weight: 301.31 g/mol
• Exact Mass: 301.13
• IUPAC Name: (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
• SMILES: Cc1ccc(/C=C/C(=O)N(CCO)CC(F)(F)F)c(C)c1
• InChI: InChI=1S/C15H18F3NO2/c1-11-3-4-13(12(2)9-11)5-6-14(21)19(7-8-20)10-15(16,17)18/h3-6,9,20H,7-8,10H2,1-2H3/b6-5+
• InChIKey: PMTIQJRZMVTQNC-AATRIKPKSA-N
• XLogP: 2.70
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.31
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?

The IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 103915450) is (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?

The canonical SMILES for (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)N(CCO)CC(F)(F)F)c(C)c1.

What is the InChIKey of (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?

The InChIKey is PMTIQJRZMVTQNC-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-11-3-4-13(12(2)9-11)5-6-14(21)19(7-8-20)10-15(16,17)18/h3-6,9,20H,7-8,10H2,1-2H3/b6-5+.

What are the key properties of (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?

(E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 301.31 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 103915450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103915450 — identifiers, structure, computed properties (public domain)

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