3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline

C13H14F3N3O4 — CID 90892793

IUPAC3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESC=C(C)Cc1c([N+](=O)[O-])c(N)c([N+](=O)[O-])c(CC)c1C(F)(F)F
InChIInChI=1S/C13H14F3N3O4/c1-4-7-9(13(14,15)16)8(5-6(2)3)12(19(22)23)10(17)11(7)18(20)21/h2,4-5,17H2,1,3H3
InChIKeyZEUQKOUOSULOHI-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.79
Rot. Bonds5

About 3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline

3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 90892793) has the molecular formula C13H14F3N3O4 and a molecular weight of 333.27 g/mol. Its IUPAC name is 3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID90892793
Molecular FormulaC13H14F3N3O4
Molecular Weight333.27 g/mol
Exact Mass333.09
IUPAC Name3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESC=C(C)Cc1c([N+](=O)[O-])c(N)c([N+](=O)[O-])c(CC)c1C(F)(F)F
InChIInChI=1S/C13H14F3N3O4/c1-4-7-9(13(14,15)16)8(5-6(2)3)12(19(22)23)10(17)11(7)18(20)21/h2,4-5,17H2,1,3H3
InChIKeyZEUQKOUOSULOHI-UHFFFAOYSA-N
XLogP3.79
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of 3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline (CID 90892793) is 3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline is C=C(C)Cc1c([N+](=O)[O-])c(N)c([N+](=O)[O-])c(CC)c1C(F)(F)F.
What is the InChIKey of 3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is ZEUQKOUOSULOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O4/c1-4-7-9(13(14,15)16)8(5-6(2)3)12(19(22)23)10(17)11(7)18(20)21/h2,4-5,17H2,1,3H3.
What are the key properties of 3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline?
3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 333.27 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 90892793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).