N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine

C18H13F3N6O6 — CID 3119296

IUPACN'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C18H13F3N6O6/c19-18(20,21)10-8-14(26(30)31)17(15(9-10)27(32)33)24-7-6-22-12-3-4-13(25(28)29)11-2-1-5-23-16(11)12/h1-5,8-9,22,24H,6-7H2
InChIKeyRWLMDBPZHOMCKK-UHFFFAOYSA-N
MW466.33 g/mol
LogP4.50
Rot. Bonds8

About N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine

N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine (PubChem CID 3119296) has the molecular formula C18H13F3N6O6 and a molecular weight of 466.33 g/mol. Its IUPAC name is N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine
PubChem CID3119296
Molecular FormulaC18H13F3N6O6
Molecular Weight466.33 g/mol
Exact Mass466.08
IUPAC NameN'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C18H13F3N6O6/c19-18(20,21)10-8-14(26(30)31)17(15(9-10)27(32)33)24-7-6-22-12-3-4-13(25(28)29)11-2-1-5-23-16(11)12/h1-5,8-9,22,24H,6-7H2
InChIKeyRWLMDBPZHOMCKK-UHFFFAOYSA-N
XLogP4.50
TPSA166.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine?
The IUPAC name of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine (CID 3119296) is N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine?
The canonical SMILES for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCNc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine?
The InChIKey is RWLMDBPZHOMCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O6/c19-18(20,21)10-8-14(26(30)31)17(15(9-10)27(32)33)24-7-6-22-12-3-4-13(25(28)29)11-2-1-5-23-16(11)12/h1-5,8-9,22,24H,6-7H2.
What are the key properties of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine?
N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine has a molecular weight of 466.33 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)ethane-1,2-diamine is sourced from PubChem (CID 3119296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).