3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide

C12H12F3N3O2 — CID 3396370

IUPAC3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCC(CC(=O)Nc1cccc(C(F)(F)F)c1)=NNC=O
InChIInChI=1S/C12H12F3N3O2/c1-8(18-16-7-19)5-11(20)17-10-4-2-3-9(6-10)12(13,14)15/h2-4,6-7H,5H2,1H3,(H,16,19)(H,17,20)
InChIKeyNSVOKISDGRMBFE-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.16
Rot. Bonds5

About 3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide

3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 3396370) has the molecular formula C12H12F3N3O2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID3396370
Molecular FormulaC12H12F3N3O2
Molecular Weight287.24 g/mol
Exact Mass287.09
IUPAC Name3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCC(CC(=O)Nc1cccc(C(F)(F)F)c1)=NNC=O
InChIInChI=1S/C12H12F3N3O2/c1-8(18-16-7-19)5-11(20)17-10-4-2-3-9(6-10)12(13,14)15/h2-4,6-7H,5H2,1H3,(H,16,19)(H,17,20)
InChIKeyNSVOKISDGRMBFE-UHFFFAOYSA-N
XLogP2.16
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 6012087
2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 2889180
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
6-oxo-N-[3-(trifluoromethyl)phenyl]heptanamide
CID 12857135
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664
N-(4-acetylphenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956065
(3Z)-3-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 6175992
CID 89006052
CID 89006052
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 4587745
[2-(methylamino)-2-oxoethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium
CID 8771629

Frequently Asked Questions

What is the IUPAC name of 3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide (CID 3396370) is 3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide is CC(CC(=O)Nc1cccc(C(F)(F)F)c1)=NNC=O.
What is the InChIKey of 3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is NSVOKISDGRMBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2/c1-8(18-16-7-19)5-11(20)17-10-4-2-3-9(6-10)12(13,14)15/h2-4,6-7H,5H2,1H3,(H,16,19)(H,17,20).
What are the key properties of 3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide?
3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 287.24 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 3396370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).