N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide

C22H10F9N5O5 — CID 53330311

IUPACN-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(c1cccc(C(F)(F)F)c1)N(/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C22H10F9N5O5/c23-20(24,25)12-3-1-2-11(8-12)19(37)34(18-7-5-14(36(40)41)10-16(18)22(29,30)31)33-32-17-6-4-13(35(38)39)9-15(17)21(26,27)28/h1-10H/b33-32+
InChIKeyRRSCKPNDRIGFDL-ULIFNZDWSA-N
MW595.33 g/mol
LogP7.91
Rot. Bonds6

About N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide

N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide (PubChem CID 53330311) has the molecular formula C22H10F9N5O5 and a molecular weight of 595.33 g/mol. Its IUPAC name is N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide
PubChem CID53330311
Molecular FormulaC22H10F9N5O5
Molecular Weight595.33 g/mol
Exact Mass595.05
IUPAC NameN-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(c1cccc(C(F)(F)F)c1)N(/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C22H10F9N5O5/c23-20(24,25)12-3-1-2-11(8-12)19(37)34(18-7-5-14(36(40)41)10-16(18)22(29,30)31)33-32-17-6-4-13(35(38)39)9-15(17)21(26,27)28/h1-10H/b33-32+
InChIKeyRRSCKPNDRIGFDL-ULIFNZDWSA-N
XLogP7.91
TPSA131.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.33
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide (CID 53330311) is N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide is O=C(c1cccc(C(F)(F)F)c1)N(/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RRSCKPNDRIGFDL-ULIFNZDWSA-N. The full InChI is InChI=1S/C22H10F9N5O5/c23-20(24,25)12-3-1-2-11(8-12)19(37)34(18-7-5-14(36(40)41)10-16(18)22(29,30)31)33-32-17-6-4-13(35(38)39)9-15(17)21(26,27)28/h1-10H/b33-32+.
What are the key properties of N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide?
N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 595.33 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 53330311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).