N-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide

C21H14F3N3O3 — CID 1258855

IUPACN-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccccc1/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H14F3N3O3/c22-21(23,24)16-10-8-15(9-11-16)20(28)26-19-7-2-1-6-18(19)25-13-14-4-3-5-17(12-14)27(29)30/h1-13H,(H,26,28)/b25-13+
InChIKeyGCMDNTZPKZULMN-DHRITJCHSA-N
MW413.36 g/mol
LogP5.62
Rot. Bonds5

About N-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide

N-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 1258855) has the molecular formula C21H14F3N3O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is N-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID1258855
Molecular FormulaC21H14F3N3O3
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC NameN-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccccc1/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H14F3N3O3/c22-21(23,24)16-10-8-15(9-11-16)20(28)26-19-7-2-1-6-18(19)25-13-14-4-3-5-17(12-14)27(29)30/h1-13H,(H,26,28)/b25-13+
InChIKeyGCMDNTZPKZULMN-DHRITJCHSA-N
XLogP5.62
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-nitrophenyl)methylidene]-4-(trifluoromethyl)benzenecarbohydrazonoyl chloride
CID 173008077
[(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate
CID 2726408
[(Z)-(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate
CID 6054760
N-(2-fluoro-5-nitrophenyl)-4-(trifluoromethyl)benzamide
CID 18190863
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108
N-(2-fluoro-5-nitrophenyl)-1-(3-nitrophenyl)methanimine
CID 5105784
2-[(4-fluorobenzoyl)amino]-N-[(E)-2-(3-nitrophenyl)ethenyl]benzamide
CID 6250072
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 3582375
N-[(E)-(3-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 6897881
1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2370506

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide (CID 1258855) is N-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide is O=C(Nc1ccccc1/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is GCMDNTZPKZULMN-DHRITJCHSA-N. The full InChI is InChI=1S/C21H14F3N3O3/c22-21(23,24)16-10-8-15(9-11-16)20(28)26-19-7-2-1-6-18(19)25-13-14-4-3-5-17(12-14)27(29)30/h1-13H,(H,26,28)/b25-13+.
What are the key properties of N-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide?
N-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 413.36 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 1258855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).