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

C19H15F3N6O6 — CID 3739894

IUPAC2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
SMILESCC(CNc1ccc([N+](=O)[O-])c2cccnc12)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15F3N6O6/c1-10(9-24-13-4-5-14(26(29)30)12-3-2-6-23-17(12)13)25-18-15(27(31)32)7-11(19(20,21)22)8-16(18)28(33)34/h2-8,10,24-25H,9H2,1H3
InChIKeyADWIPVJBIDKVKS-UHFFFAOYSA-N
MW480.36 g/mol
LogP4.89
Rot. Bonds8

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

2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine (PubChem CID 3739894) has the molecular formula C19H15F3N6O6 and a molecular weight of 480.36 g/mol. Its IUPAC name is 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
PubChem CID3739894
Molecular FormulaC19H15F3N6O6
Molecular Weight480.36 g/mol
Exact Mass480.10
IUPAC Name2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine
SMILESCC(CNc1ccc([N+](=O)[O-])c2cccnc12)Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H15F3N6O6/c1-10(9-24-13-4-5-14(26(29)30)12-3-2-6-23-17(12)13)25-18-15(27(31)32)7-11(19(20,21)22)8-16(18)28(33)34/h2-8,10,24-25H,9H2,1H3
InChIKeyADWIPVJBIDKVKS-UHFFFAOYSA-N
XLogP4.89
TPSA166.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
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': '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]-1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine?
The IUPAC name of 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine (CID 3739894) is 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine.
What is the SMILES notation for 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine?
The canonical SMILES for 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine is CC(CNc1ccc([N+](=O)[O-])c2cccnc12)Nc1c([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]-1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine?
The InChIKey is ADWIPVJBIDKVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O6/c1-10(9-24-13-4-5-14(26(29)30)12-3-2-6-23-17(12)13)25-18-15(27(31)32)7-11(19(20,21)22)8-16(18)28(33)34/h2-8,10,24-25H,9H2,1H3.
What are the key properties of 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine?
2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine has a molecular weight of 480.36 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-N-(5-nitroquinolin-8-yl)propane-1,2-diamine is sourced from PubChem (CID 3739894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).