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

C21H10F7N5O5 — CID 53330313

IUPAC3-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide
SMILESO=C(c1cccc(F)c1)N(/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C21H10F7N5O5/c22-12-3-1-2-11(8-12)19(34)31(18-7-5-14(33(37)38)10-16(18)21(26,27)28)30-29-17-6-4-13(32(35)36)9-15(17)20(23,24)25/h1-10H/b30-29+
InChIKeyLSRWTRNPTOWKPW-QVIHXGFCSA-N
MW545.33 g/mol
LogP7.03
Rot. Bonds6

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

3-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide (PubChem CID 53330313) has the molecular formula C21H10F7N5O5 and a molecular weight of 545.33 g/mol. Its IUPAC name is 3-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide
PubChem CID53330313
Molecular FormulaC21H10F7N5O5
Molecular Weight545.33 g/mol
Exact Mass545.06
IUPAC Name3-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide
SMILESO=C(c1cccc(F)c1)N(/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C21H10F7N5O5/c22-12-3-1-2-11(8-12)19(34)31(18-7-5-14(33(37)38)10-16(18)21(26,27)28)30-29-17-6-4-13(32(35)36)9-15(17)20(23,24)25/h1-10H/b30-29+
InChIKeyLSRWTRNPTOWKPW-QVIHXGFCSA-N
XLogP7.03
TPSA131.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.33
LogP ≤ 57.03
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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Related Compounds

4-fluoro-N-(2-{[4-nitro-2-(trifluoromethyl)phenyl]amino}ethyl)benzamide
CID 2932135
3-fluoro-N-(2-{[4-nitro-2-(trifluoromethyl)phenyl]amino}ethyl)benzamide
CID 2941140
N-(2-bromo-4-nitrophenyl)-N-[(2-bromo-4-nitrophenyl)diazenyl]-4-fluorobenzamide
CID 53329958
N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide
CID 53330131
2-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide
CID 53330309
N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-3-(trifluoromethyl)benzamide
CID 53330311
N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]-4-(trifluoromethyl)benzamide
CID 53330312
4-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide
CID 53330481
N-[2-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]benzamide
CID 166632524
2-fluoro-N-(2-{[4-nitro-2-(trifluoromethyl)phenyl]amino}ethyl)benzamide
CID 587760
N,N'-1,4-phenylenebis(3-nitrobenzamide)
CID 3089252
2-fluoro-5-nitro-N',N'-diphenylbenzohydrazide
CID 14956442

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide?
The IUPAC name of 3-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide (CID 53330313) is 3-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide is O=C(c1cccc(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 3-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide?
The InChIKey is LSRWTRNPTOWKPW-QVIHXGFCSA-N. The full InChI is InChI=1S/C21H10F7N5O5/c22-12-3-1-2-11(8-12)19(34)31(18-7-5-14(33(37)38)10-16(18)21(26,27)28)30-29-17-6-4-13(32(35)36)9-15(17)20(23,24)25/h1-10H/b30-29+.
What are the key properties of 3-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide?
3-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide has a molecular weight of 545.33 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]-N-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]benzamide is sourced from PubChem (CID 53330313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).