N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

C13H16F3N3O4 — CID 2319

IUPACN-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
InChIKeySMDHCQAYESWHAE-UHFFFAOYSA-N
MW335.28 g/mol
LogP4.15
Rot. Bonds7

About N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 2319) has the molecular formula C13H16F3N3O4 and a molecular weight of 335.28 g/mol. Its IUPAC name is N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID2319
Molecular FormulaC13H16F3N3O4
Molecular Weight335.28 g/mol
Exact Mass335.11
IUPAC NameN-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESCCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
InChIKeySMDHCQAYESWHAE-UHFFFAOYSA-N
XLogP4.15
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline (CID 2319) is N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline is CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is SMDHCQAYESWHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3.
What are the key properties of N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline?
N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 335.28 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 2319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).