(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C19H24F5NO3 — CID 56531135

About (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 56531135) has the molecular formula C19H24F5NO3 and a molecular weight of 409.40 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
• PubChem CID: 56531135
• Molecular Formula: C19H24F5NO3
• Molecular Weight: 409.40 g/mol
• Exact Mass: 409.17
• IUPAC Name: (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
• SMILES: CCOc1cc(/C=C/C(=O)N(CC(C)(C)C)CC(F)(F)F)ccc1OC(F)F
• InChI: InChI=1S/C19H24F5NO3/c1-5-27-15-10-13(6-8-14(15)28-17(20)21)7-9-16(26)25(11-18(2,3)4)12-19(22,23)24/h6-10,17H,5,11-12H2,1-4H3/b9-7+
• InChIKey: HRGVZKGLKBEBEU-VQHVLOKHSA-N
• XLogP: 5.14
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.40
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?

The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 56531135) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?

The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is CCOc1cc(/C=C/C(=O)N(CC(C)(C)C)CC(F)(F)F)ccc1OC(F)F.

What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?

The InChIKey is HRGVZKGLKBEBEU-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H24F5NO3/c1-5-27-15-10-13(6-8-14(15)28-17(20)21)7-9-16(26)25(11-18(2,3)4)12-19(22,23)24/h6-10,17H,5,11-12H2,1-4H3/b9-7+.

What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 409.40 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 56531135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).