N-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline

C15H11F3N4O7 — CID 3381994

IUPACN-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCCOc1ccc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C15H11F3N4O7/c1-2-29-9-3-4-10(11(7-9)20(23)24)19-14-12(21(25)26)5-8(15(16,17)18)6-13(14)22(27)28/h3-7,19H,2H2,1H3
InChIKeyUFCMFINZZMNXSH-UHFFFAOYSA-N
MW416.27 g/mol
LogP4.57
Rot. Bonds7

About N-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline

N-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 3381994) has the molecular formula C15H11F3N4O7 and a molecular weight of 416.27 g/mol. Its IUPAC name is N-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID3381994
Molecular FormulaC15H11F3N4O7
Molecular Weight416.27 g/mol
Exact Mass416.06
IUPAC NameN-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCCOc1ccc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C15H11F3N4O7/c1-2-29-9-3-4-10(11(7-9)20(23)24)19-14-12(21(25)26)5-8(15(16,17)18)6-13(14)22(27)28/h3-7,19H,2H2,1H3
InChIKeyUFCMFINZZMNXSH-UHFFFAOYSA-N
XLogP4.57
TPSA150.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline (CID 3381994) is N-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline is CCOc1ccc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is UFCMFINZZMNXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O7/c1-2-29-9-3-4-10(11(7-9)20(23)24)19-14-12(21(25)26)5-8(15(16,17)18)6-13(14)22(27)28/h3-7,19H,2H2,1H3.
What are the key properties of N-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
N-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 416.27 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-nitrophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 3381994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).