N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)propane-1,3-diamine

C19H15F3N6O6 — CID 3763904

IUPACN'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)propane-1,3-diamine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C19H15F3N6O6/c20-19(21,22)11-9-15(27(31)32)18(16(10-11)28(33)34)25-8-2-7-23-13-4-5-14(26(29)30)12-3-1-6-24-17(12)13/h1,3-6,9-10,23,25H,2,7-8H2
InChIKeyLKTROXDHPNVMHN-UHFFFAOYSA-N
MW480.36 g/mol
LogP4.89
Rot. Bonds9

About N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)propane-1,3-diamine

N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)propane-1,3-diamine (PubChem CID 3763904) has the molecular formula C19H15F3N6O6 and a molecular weight of 480.36 g/mol. Its IUPAC name is N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)propane-1,3-diamine
PubChem CID3763904
Molecular FormulaC19H15F3N6O6
Molecular Weight480.36 g/mol
Exact Mass480.10
IUPAC NameN'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)propane-1,3-diamine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C19H15F3N6O6/c20-19(21,22)11-9-15(27(31)32)18(16(10-11)28(33)34)25-8-2-7-23-13-4-5-14(26(29)30)12-3-1-6-24-17(12)13/h1,3-6,9-10,23,25H,2,7-8H2
InChIKeyLKTROXDHPNVMHN-UHFFFAOYSA-N
XLogP4.89
TPSA166.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 54.89
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)propane-1,3-diamine?
The IUPAC name of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)propane-1,3-diamine (CID 3763904) is N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)propane-1,3-diamine.
What is the SMILES notation for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)propane-1,3-diamine?
The canonical SMILES for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)propane-1,3-diamine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCNc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)propane-1,3-diamine?
The InChIKey is LKTROXDHPNVMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O6/c20-19(21,22)11-9-15(27(31)32)18(16(10-11)28(33)34)25-8-2-7-23-13-4-5-14(26(29)30)12-3-1-6-24-17(12)13/h1,3-6,9-10,23,25H,2,7-8H2.
What are the key properties of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)propane-1,3-diamine?
N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-(5-nitroquinolin-8-yl)propane-1,3-diamine has a molecular weight of 480.36 g/mol, XLogP of 4.89, 9 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)propane-1,3-diamine is sourced from PubChem (CID 3763904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).