(3E)-3-[(4-bromophenyl)hydrazinylidene]-N-ethyl-4,4,4-trifluoro-2-iminobutanamide

C12H12BrF3N4O — CID 163255946

IUPAC(3E)-3-[(4-bromophenyl)hydrazinylidene]-N-ethyl-4,4,4-trifluoro-2-iminobutanamide
SMILES[H]/N=C(C(=O)NCC)/C(=N\Nc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H12BrF3N4O/c1-2-18-11(21)9(17)10(12(14,15)16)20-19-8-5-3-7(13)4-6-8/h3-6,17,19H,2H2,1H3,(H,18,21)/b17-9-,20-10+
InChIKeySNBFWACLOFRHNW-WKJDFIPYSA-N
MW365.15 g/mol
LogP2.94
Rot. Bonds5

About (3E)-3-[(4-bromophenyl)hydrazinylidene]-N-ethyl-4,4,4-trifluoro-2-iminobutanamide

(3E)-3-[(4-bromophenyl)hydrazinylidene]-N-ethyl-4,4,4-trifluoro-2-iminobutanamide (PubChem CID 163255946) has the molecular formula C12H12BrF3N4O and a molecular weight of 365.15 g/mol. Its IUPAC name is (3E)-3-[(4-bromophenyl)hydrazinylidene]-N-ethyl-4,4,4-trifluoro-2-iminobutanamide.

Molecular Properties

Compound Name(3E)-3-[(4-bromophenyl)hydrazinylidene]-N-ethyl-4,4,4-trifluoro-2-iminobutanamide
PubChem CID163255946
Molecular FormulaC12H12BrF3N4O
Molecular Weight365.15 g/mol
Exact Mass364.01
IUPAC Name(3E)-3-[(4-bromophenyl)hydrazinylidene]-N-ethyl-4,4,4-trifluoro-2-iminobutanamide
SMILES[H]/N=C(C(=O)NCC)/C(=N\Nc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H12BrF3N4O/c1-2-18-11(21)9(17)10(12(14,15)16)20-19-8-5-3-7(13)4-6-8/h3-6,17,19H,2H2,1H3,(H,18,21)/b17-9-,20-10+
InChIKeySNBFWACLOFRHNW-WKJDFIPYSA-N
XLogP2.94
TPSA77.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.15
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(4-bromophenyl)hydrazinylidene]piperidin-2-one
CID 5930260
3-[(E)-[(4-bromophenyl)hydrazinylidene]methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinoxalin-2-one
CID 76312285
(1E)-N-(2-bromo-3-fluoroanilino)-2-(cyclopropylamino)-2-oxoethanimidoyl cyanide
CID 144140434
3-[(4-Bromophenyl)hydrazinylidene]piperidin-2-one
CID 3814823
N-[(4Z)-5,5,6,6,6-pentafluoro-4-(phenylhydrazinylidene)hexyl]acetamide
CID 132555414
(3Z)-3-[(4-bromophenyl)hydrazinylidene]piperidin-2-one
CID 6518642
(E)-N-(2-Bromophenyl)-2-oxo-2-(propylamino)acetohydrazonoyl cyanide
CID 14012265
N-propyl-2-cyano-2-[(2-bromophenyl)hydrazono]acetamide
CID 72726173
2-[(2-bromophenyl)-hydrazono]-N-ethyl-2-cyanoacetamide
CID 86613096
2-[(2-bromophenyl)-hydrazono]-N-butyl-2-cyanoacetamide
CID 86613098
2-[(2-bromophenyl)-hydrazono]-N-methyl-2-cyanoacetamide
CID 86613099
N-cyclopropyl-2-cyano-2-[(2-bromophenyl)hydrazono]acetamide
CID 86613100

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-bromophenyl)hydrazinylidene]-N-ethyl-4,4,4-trifluoro-2-iminobutanamide?
The IUPAC name of (3E)-3-[(4-bromophenyl)hydrazinylidene]-N-ethyl-4,4,4-trifluoro-2-iminobutanamide (CID 163255946) is (3E)-3-[(4-bromophenyl)hydrazinylidene]-N-ethyl-4,4,4-trifluoro-2-iminobutanamide.
What is the SMILES notation for (3E)-3-[(4-bromophenyl)hydrazinylidene]-N-ethyl-4,4,4-trifluoro-2-iminobutanamide?
The canonical SMILES for (3E)-3-[(4-bromophenyl)hydrazinylidene]-N-ethyl-4,4,4-trifluoro-2-iminobutanamide is [H]/N=C(C(=O)NCC)/C(=N\Nc1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of (3E)-3-[(4-bromophenyl)hydrazinylidene]-N-ethyl-4,4,4-trifluoro-2-iminobutanamide?
The InChIKey is SNBFWACLOFRHNW-WKJDFIPYSA-N. The full InChI is InChI=1S/C12H12BrF3N4O/c1-2-18-11(21)9(17)10(12(14,15)16)20-19-8-5-3-7(13)4-6-8/h3-6,17,19H,2H2,1H3,(H,18,21)/b17-9-,20-10+.
What are the key properties of (3E)-3-[(4-bromophenyl)hydrazinylidene]-N-ethyl-4,4,4-trifluoro-2-iminobutanamide?
(3E)-3-[(4-bromophenyl)hydrazinylidene]-N-ethyl-4,4,4-trifluoro-2-iminobutanamide has a molecular weight of 365.15 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-bromophenyl)hydrazinylidene]-N-ethyl-4,4,4-trifluoro-2-iminobutanamide is sourced from PubChem (CID 163255946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).