3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide

C17H13F3N4O4 — CID 6285888

IUPAC3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N4O4/c1-10(11-5-7-13(8-6-11)21-16(26)17(18,19)20)22-23-15(25)12-3-2-4-14(9-12)24(27)28/h2-9H,1H3,(H,21,26)(H,23,25)/b22-10-
InChIKeyYCXMIIWSZMLHCJ-YVNNLAQVSA-N
MW394.31 g/mol
LogP3.25
Rot. Bonds5

About 3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide

3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide (PubChem CID 6285888) has the molecular formula C17H13F3N4O4 and a molecular weight of 394.31 g/mol. Its IUPAC name is 3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
PubChem CID6285888
Molecular FormulaC17H13F3N4O4
Molecular Weight394.31 g/mol
Exact Mass394.09
IUPAC Name3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
SMILESC/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N4O4/c1-10(11-5-7-13(8-6-11)21-16(26)17(18,19)20)22-23-15(25)12-3-2-4-14(9-12)24(27)28/h2-9H,1H3,(H,21,26)(H,23,25)/b22-10-
InChIKeyYCXMIIWSZMLHCJ-YVNNLAQVSA-N
XLogP3.25
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-nitro-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 4194720
4-nitro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 6974910
N-[1-(4-fluorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3353114
3-nitro-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 4148309
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3383793
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 5412073
3-nitro-N-[1-(4-phenylphenyl)ethylideneamino]benzamide
CID 1070769
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-nitrobenzamide
CID 5448440
4-(2-methylpropanoylamino)-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 4925093
2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide
CID 3429215
2,2,2-trifluoro-N-[4-[(E)-C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide
CID 7114942

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide?
The IUPAC name of 3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide (CID 6285888) is 3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide.
What is the SMILES notation for 3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide?
The canonical SMILES for 3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide is C/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide?
The InChIKey is YCXMIIWSZMLHCJ-YVNNLAQVSA-N. The full InChI is InChI=1S/C17H13F3N4O4/c1-10(11-5-7-13(8-6-11)21-16(26)17(18,19)20)22-23-15(25)12-3-2-4-14(9-12)24(27)28/h2-9H,1H3,(H,21,26)(H,23,25)/b22-10-.
What are the key properties of 3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide?
3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide has a molecular weight of 394.31 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide is sourced from PubChem (CID 6285888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).