2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide

C22H15F3N4O6 — CID 3944359

IUPAC2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])NN=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H15F3N4O6/c23-22(24,25)16-7-10-20(19(12-16)29(33)34)35-17-8-5-14(6-9-17)13-26-27-21(30)11-15-3-1-2-4-18(15)28(31)32/h1-10,12-13H,11H2,(H,27,30)
InChIKeyYIQITUHMGMBFDV-UHFFFAOYSA-N
MW488.38 g/mol
LogP5.01
Rot. Bonds8

About 2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide

2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide (PubChem CID 3944359) has the molecular formula C22H15F3N4O6 and a molecular weight of 488.38 g/mol. Its IUPAC name is 2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide
PubChem CID3944359
Molecular FormulaC22H15F3N4O6
Molecular Weight488.38 g/mol
Exact Mass488.09
IUPAC Name2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])NN=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H15F3N4O6/c23-22(24,25)16-7-10-20(19(12-16)29(33)34)35-17-8-5-14(6-9-17)13-26-27-21(30)11-15-3-1-2-4-18(15)28(31)32/h1-10,12-13H,11H2,(H,27,30)
InChIKeyYIQITUHMGMBFDV-UHFFFAOYSA-N
XLogP5.01
TPSA136.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 3130440
1,1,2,2,3,3,3-heptafluoro-N-[(E)-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]propan-1-amine
CID 126044338
[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea
CID 56726663
N-[(4-methylphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3663531
2-(2,4-dimethylphenyl)-N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide
CID 99944561
2-(2-nitrophenyl)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 124551697
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551020
N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 3827767
N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
CID 126117622
3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126332450
N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126361155
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126217266

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide (CID 3944359) is 2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide is O=C(Cc1ccccc1[N+](=O)[O-])NN=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide?
The InChIKey is YIQITUHMGMBFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O6/c23-22(24,25)16-7-10-20(19(12-16)29(33)34)35-17-8-5-14(6-9-17)13-26-27-21(30)11-15-3-1-2-4-18(15)28(31)32/h1-10,12-13H,11H2,(H,27,30).
What are the key properties of 2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide?
2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide has a molecular weight of 488.38 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 3944359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).