4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide

C11H9F3N4O2 — CID 67436059

IUPAC4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\Cc1ccc(C(F)(F)F)cc1)c1no[nH]c1=O
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)7-3-1-6(2-4-7)5-16-9(15)8-10(19)18-20-17-8/h1-4H,5H2,(H2,15,16)(H,18,19)
InChIKeyYXGCNVLHMLQTEG-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.29
Rot. Bonds3

About 4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide

4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 67436059) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID67436059
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\Cc1ccc(C(F)(F)F)cc1)c1no[nH]c1=O
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)7-3-1-6(2-4-7)5-16-9(15)8-10(19)18-20-17-8/h1-4H,5H2,(H2,15,16)(H,18,19)
InChIKeyYXGCNVLHMLQTEG-UHFFFAOYSA-N
XLogP1.29
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-oxo-N-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,5-oxadiazole-3-carboxamide
CID 57381311
N'-[[4-(trifluoromethyl)phenyl]methyl]butanimidamide
CID 63174113
5-(1,1-difluoroethyl)-2-hydroxy-N'-[[4-(trifluoromethyl)phenyl]methyl]benzenecarboximidamide
CID 144678459
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-4-(trifluoromethyl)pyridine-2-carboximidamide;ethane
CID 144678118
[2-amino-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylimino]ethyl]thiourea
CID 123648541
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513641
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide;dihydrochloride
CID 142722385
bis(2-[(4-aminophenyl)methyl]guanidine);2,2,2-trifluoroacetic acid
CID 175843343
3-methyl-N'-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111037394
N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-fluoro-6-methoxypyridine-3-carboximidamide
CID 123777466
5-chloro-N'-[[4-(1,1-difluoroethyl)phenyl]methyl]-6-methoxypyridine-3-carboximidamide
CID 123707692

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide (CID 67436059) is 4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\Cc1ccc(C(F)(F)F)cc1)c1no[nH]c1=O.
What is the InChIKey of 4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is YXGCNVLHMLQTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-11(13,14)7-3-1-6(2-4-7)5-16-9(15)8-10(19)18-20-17-8/h1-4H,5H2,(H2,15,16)(H,18,19).
What are the key properties of 4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide?
4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 286.21 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N'-[[4-(trifluoromethyl)phenyl]methyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 67436059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).