2-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline

C20H20F6N6O4 — CID 5488500

IUPAC2-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline
SMILESCCCNc1c(/N=N/c2cc(C(F)(F)F)cc([N+](=O)[O-])c2NCCC)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20F6N6O4/c1-3-5-27-17-13(7-11(19(21,22)23)9-15(17)31(33)34)29-30-14-8-12(20(24,25)26)10-16(32(35)36)18(14)28-6-4-2/h7-10,27-28H,3-6H2,1-2H3/b30-29+
InChIKeyMBVYYAKNHLRTGO-QVIHXGFCSA-N
MW522.41 g/mol
LogP7.60
Rot. Bonds10

About 2-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline

2-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline (PubChem CID 5488500) has the molecular formula C20H20F6N6O4 and a molecular weight of 522.41 g/mol. Its IUPAC name is 2-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline
PubChem CID5488500
Molecular FormulaC20H20F6N6O4
Molecular Weight522.41 g/mol
Exact Mass522.15
IUPAC Name2-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline
SMILESCCCNc1c(/N=N/c2cc(C(F)(F)F)cc([N+](=O)[O-])c2NCCC)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20F6N6O4/c1-3-5-27-17-13(7-11(19(21,22)23)9-15(17)31(33)34)29-30-14-8-12(20(24,25)26)10-16(32(35)36)18(14)28-6-4-2/h7-10,27-28H,3-6H2,1-2H3/b30-29+
InChIKeyMBVYYAKNHLRTGO-QVIHXGFCSA-N
XLogP7.60
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.41
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline (CID 5488500) is 2-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline is CCCNc1c(/N=N/c2cc(C(F)(F)F)cc([N+](=O)[O-])c2NCCC)cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline?
The InChIKey is MBVYYAKNHLRTGO-QVIHXGFCSA-N. The full InChI is InChI=1S/C20H20F6N6O4/c1-3-5-27-17-13(7-11(19(21,22)23)9-15(17)31(33)34)29-30-14-8-12(20(24,25)26)10-16(32(35)36)18(14)28-6-4-2/h7-10,27-28H,3-6H2,1-2H3/b30-29+.
What are the key properties of 2-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline?
2-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline has a molecular weight of 522.41 g/mol, XLogP of 7.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 5488500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).