5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide

C16H18FN3O — CID 77004251

IUPAC5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide
SMILESCc1ccc(N(C)c2ccc(F)cc2C(N)=NO)c(C)c1
InChIInChI=1S/C16H18FN3O/c1-10-4-6-14(11(2)8-10)20(3)15-7-5-12(17)9-13(15)16(18)19-21/h4-9,21H,1-3H3,(H2,18,19)
InChIKeyCGYDDJOFTKOUAF-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.30
Rot. Bonds3

About 5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide

5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide (PubChem CID 77004251) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide
PubChem CID77004251
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide
SMILESCc1ccc(N(C)c2ccc(F)cc2C(N)=NO)c(C)c1
InChIInChI=1S/C16H18FN3O/c1-10-4-6-14(11(2)8-10)20(3)15-7-5-12(17)9-13(15)16(18)19-21/h4-9,21H,1-3H3,(H2,18,19)
InChIKeyCGYDDJOFTKOUAF-UHFFFAOYSA-N
XLogP3.30
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluoro-N-methylanilino)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929880
5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid
CID 63536667
3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide
CID 76931137
5-fluoro-N'-hydroxy-2-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 77004439
5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide
CID 107928865
3-chloro-N'-hydroxy-2-(N,2,4-trimethylanilino)pyridine-4-carboximidamide
CID 136739427
2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77017330
2-[cycloheptyl(methyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004469
2-(2-chloro-4-methylphenoxy)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004117
5-fluoro-N'-hydroxy-2-(2,3,5-trimethylphenoxy)benzenecarboximidamide
CID 77004548
2-(2,4-difluorophenoxy)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930131
2-fluoro-N'-hydroxy-4-methylbenzenecarboximidamide
CID 125466399

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide (CID 77004251) is 5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide is Cc1ccc(N(C)c2ccc(F)cc2C(N)=NO)c(C)c1.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide?
The InChIKey is CGYDDJOFTKOUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-10-4-6-14(11(2)8-10)20(3)15-7-5-12(17)9-13(15)16(18)19-21/h4-9,21H,1-3H3,(H2,18,19).
What are the key properties of 5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide has a molecular weight of 287.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide is sourced from PubChem (CID 77004251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).