N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

C17H12BrF3N4O4 — CID 3975181

IUPACN'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(CC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12BrF3N4O4/c18-13-5-4-10(6-14(13)25(28)29)9-22-24-16(27)8-15(26)23-12-3-1-2-11(7-12)17(19,20)21/h1-7,9H,8H2,(H,23,26)(H,24,27)
InChIKeyUTOHOOFYZRHVFO-UHFFFAOYSA-N
MW473.21 g/mol
LogP3.86
Rot. Bonds6

About N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide

N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 3975181) has the molecular formula C17H12BrF3N4O4 and a molecular weight of 473.21 g/mol. Its IUPAC name is N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID3975181
Molecular FormulaC17H12BrF3N4O4
Molecular Weight473.21 g/mol
Exact Mass472.00
IUPAC NameN'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(CC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12BrF3N4O4/c18-13-5-4-10(6-14(13)25(28)29)9-22-24-16(27)8-15(26)23-12-3-1-2-11(7-12)17(19,20)21/h1-7,9H,8H2,(H,23,26)(H,24,27)
InChIKeyUTOHOOFYZRHVFO-UHFFFAOYSA-N
XLogP3.86
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.21
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3653365
N'-[(4-fluorophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 1101273
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 137070113
N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3637819
N'-[(3-methoxy-4-methylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3886822
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 135765580
N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5111974
N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]-N-phenylpropanediamide
CID 4567494
N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5228336
N-[(E)-(3-bromophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 6902080
N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-(2,3-dimethylphenyl)butanediamide
CID 4202685
ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4652637

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide (CID 3975181) is N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is O=C(CC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is UTOHOOFYZRHVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N4O4/c18-13-5-4-10(6-14(13)25(28)29)9-22-24-16(27)8-15(26)23-12-3-1-2-11(7-12)17(19,20)21/h1-7,9H,8H2,(H,23,26)(H,24,27).
What are the key properties of N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide?
N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 473.21 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromo-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 3975181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).