2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine

C13H9F3N4O4 — CID 3788989

IUPAC2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESNc1ccccc1Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9F3N4O4/c14-13(15,16)7-5-10(19(21)22)12(11(6-7)20(23)24)18-9-4-2-1-3-8(9)17/h1-6,18H,17H2
InChIKeyKXPUAZODBMOVCC-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.85
Rot. Bonds4

About 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine

2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine (PubChem CID 3788989) has the molecular formula C13H9F3N4O4 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine
PubChem CID3788989
Molecular FormulaC13H9F3N4O4
Molecular Weight342.23 g/mol
Exact Mass342.06
IUPAC Name2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine
SMILESNc1ccccc1Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9F3N4O4/c14-13(15,16)7-5-10(19(21)22)12(11(6-7)20(23)24)18-9-4-2-1-3-8(9)17/h1-6,18H,17H2
InChIKeyKXPUAZODBMOVCC-UHFFFAOYSA-N
XLogP3.85
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine (CID 3788989) is 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine is Nc1ccccc1Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine?
The InChIKey is KXPUAZODBMOVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O4/c14-13(15,16)7-5-10(19(21)22)12(11(6-7)20(23)24)18-9-4-2-1-3-8(9)17/h1-6,18H,17H2.
What are the key properties of 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine?
2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine has a molecular weight of 342.23 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 3788989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).