2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide

C18H15F3N4O4 — CID 3429215

IUPAC2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide
SMILESCC(=NNC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N4O4/c1-11(13-4-6-14(7-5-13)22-17(27)18(19,20)21)23-24-16(26)10-12-2-8-15(9-3-12)25(28)29/h2-9H,10H2,1H3,(H,22,27)(H,24,26)
InChIKeyXAFXVHUXHODXCG-UHFFFAOYSA-N
MW408.34 g/mol
LogP3.18
Rot. Bonds6

About 2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide

2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide (PubChem CID 3429215) has the molecular formula C18H15F3N4O4 and a molecular weight of 408.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide
PubChem CID3429215
Molecular FormulaC18H15F3N4O4
Molecular Weight408.34 g/mol
Exact Mass408.10
IUPAC Name2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide
SMILESCC(=NNC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H15F3N4O4/c1-11(13-4-6-14(7-5-13)22-17(27)18(19,20)21)23-24-16(26)10-12-2-8-15(9-3-12)25(28)29/h2-9H,10H2,1H3,(H,22,27)(H,24,26)
InChIKeyXAFXVHUXHODXCG-UHFFFAOYSA-N
XLogP3.18
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.18
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

2,2,2-trifluoro-N-[4-[(E)-C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide
CID 7114942
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
2,2,2-trifluoro-N-[4-[(E)-N-[[2-(4-hydroxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 17337912
3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 6285888
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
N-(1-naphthalen-2-ylethylideneamino)-2-(4-nitrophenyl)acetamide
CID 5201296
N-(4-nitrophenyl)-N'-[(Z)-1-phenylethylideneamino]butanediamide
CID 6020436
3-(4-methoxyphenyl)-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]propanamide
CID 19631671
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]heptanamide
CID 6379660
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]nonanediamide
CID 4631339
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]decanediamide
CID 4631654

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide (CID 3429215) is 2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide is CC(=NNC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide?
The InChIKey is XAFXVHUXHODXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O4/c1-11(13-4-6-14(7-5-13)22-17(27)18(19,20)21)23-24-16(26)10-12-2-8-15(9-3-12)25(28)29/h2-9H,10H2,1H3,(H,22,27)(H,24,26).
What are the key properties of 2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide?
2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide has a molecular weight of 408.34 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-[C-methyl-N-[[2-(4-nitrophenyl)acetyl]amino]carbonimidoyl]phenyl]acetamide is sourced from PubChem (CID 3429215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).