2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline

C20H18F3N5O4 — CID 4073260

About 2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline

2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline (PubChem CID 4073260) has the molecular formula C20H18F3N5O4 and a molecular weight of 449.39 g/mol. Its IUPAC name is 2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline.

Molecular Properties

• Compound Name: 2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline
• PubChem CID: 4073260
• Molecular Formula: C20H18F3N5O4
• Molecular Weight: 449.39 g/mol
• Exact Mass: 449.13
• IUPAC Name: 2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline
• SMILES: CN1C(=CC=NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])C(C)(C)c2ccccc21
• InChI: InChI=1S/C20H18F3N5O4/c1-19(2)13-6-4-5-7-14(13)26(3)17(19)8-9-24-25-18-15(27(29)30)10-12(20(21,22)23)11-16(18)28(31)32/h4-11,25H,1-3H3
• InChIKey: RTNJVATYWVVDTG-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 113.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.39
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline?

The IUPAC name of 2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline (CID 4073260) is 2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline.

What is the SMILES notation for 2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline?

The canonical SMILES for 2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline is CN1C(=CC=NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])C(C)(C)c2ccccc21.

What is the InChIKey of 2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline?

The InChIKey is RTNJVATYWVVDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O4/c1-19(2)13-6-4-5-7-14(13)26(3)17(19)8-9-24-25-18-15(27(29)30)10-12(20(21,22)23)11-16(18)28(31)32/h4-11,25H,1-3H3.

What are the key properties of 2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline?

2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline has a molecular weight of 449.39 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dinitro-4-(trifluoromethyl)-N-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]aniline is sourced from PubChem (CID 4073260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).