N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline

C23H28F4N6O8 — CID 158309934

About N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline

N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline (PubChem CID 158309934) has the molecular formula C23H28F4N6O8 and a molecular weight of 592.50 g/mol. Its IUPAC name is N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline.

Molecular Properties

• Compound Name: N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline
• PubChem CID: 158309934
• Molecular Formula: C23H28F4N6O8
• Molecular Weight: 592.50 g/mol
• Exact Mass: 592.19
• IUPAC Name: N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline
• SMILES: CCCCN(CC)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F.CCN(CC)c1c(F)cc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C13H16F3N3O4.C10H12FN3O4/c1-3-5-6-17(4-2)12-10(13(14,15)16)7-9(18(20)21)8-11(12)19(22)23;1-3-12(4-2)10-8(11)5-7(13(15)16)6-9(10)14(17)18/h7-8H,3-6H2,1-2H3;5-6H,3-4H2,1-2H3
• InChIKey: GNOBJLIAINDYOJ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 179.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.50
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline?

The IUPAC name of N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline (CID 158309934) is N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline.

What is the SMILES notation for N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline?

The canonical SMILES for N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline is CCCCN(CC)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F.CCN(CC)c1c(F)cc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline?

The InChIKey is GNOBJLIAINDYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O4.C10H12FN3O4/c1-3-5-6-17(4-2)12-10(13(14,15)16)7-9(18(20)21)8-11(12)19(22)23;1-3-12(4-2)10-8(11)5-7(13(15)16)6-9(10)14(17)18/h7-8H,3-6H2,1-2H3;5-6H,3-4H2,1-2H3.

What are the key properties of N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline?

N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline has a molecular weight of 592.50 g/mol, XLogP of 6.64, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline is sourced from PubChem (CID 158309934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).