1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone

C21H20F3N3O3 — CID 4751424

About 1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone

1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone (PubChem CID 4751424) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone.

Molecular Properties

• Compound Name: 1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone
• PubChem CID: 4751424
• Molecular Formula: C21H20F3N3O3
• Molecular Weight: 419.40 g/mol
• Exact Mass: 419.15
• IUPAC Name: 1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone
• SMILES: O=C(CN(C1=NCCCCC1)c1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C21H20F3N3O3/c22-21(23,24)16-7-5-8-17(13-16)26(20-10-2-1-3-11-25-20)14-19(28)15-6-4-9-18(12-15)27(29)30/h4-9,12-13H,1-3,10-11,14H2
• InChIKey: ALBWPLUAHNLYAK-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 75.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.40
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone?

The IUPAC name of 1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone (CID 4751424) is 1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone.

What is the SMILES notation for 1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone?

The canonical SMILES for 1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone is O=C(CN(C1=NCCCCC1)c1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone?

The InChIKey is ALBWPLUAHNLYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c22-21(23,24)16-7-5-8-17(13-16)26(20-10-2-1-3-11-25-20)14-19(28)15-6-4-9-18(12-15)27(29)30/h4-9,12-13H,1-3,10-11,14H2.

What are the key properties of 1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone?

1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone has a molecular weight of 419.40 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 4751424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).