(E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide

C18H12F6N2O3 — CID 86653069

About (E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide

(E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide (PubChem CID 86653069) has the molecular formula C18H12F6N2O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
• PubChem CID: 86653069
• Molecular Formula: C18H12F6N2O3
• Molecular Weight: 418.29 g/mol
• Exact Mass: 418.08
• IUPAC Name: (E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
• SMILES: O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(c1cccc(C(F)(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C18H12F6N2O3/c19-17(20,21)13-5-2-4-12(10-13)16(18(22,23)24)25-15(27)8-7-11-3-1-6-14(9-11)26(28)29/h1-10,16H,(H,25,27)/b8-7+
• InChIKey: MRYPQNZQWZMSHU-BQYQJAHWSA-N
• XLogP: 5.05
• TPSA: 72.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.29
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?

The IUPAC name of (E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide (CID 86653069) is (E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(c1cccc(C(F)(F)F)c1)C(F)(F)F.

What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?

The InChIKey is MRYPQNZQWZMSHU-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H12F6N2O3/c19-17(20,21)13-5-2-4-12(10-13)16(18(22,23)24)25-15(27)8-7-11-3-1-6-14(9-11)26(28)29/h1-10,16H,(H,25,27)/b8-7+.

What are the key properties of (E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?

(E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide has a molecular weight of 418.29 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-nitrophenyl)-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 86653069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).