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

C16H18FN3O — CID 76931137

IUPAC3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide
SMILESCc1ccc(N(C)c2ccc(C(N)=NO)cc2F)c(C)c1
InChIInChI=1S/C16H18FN3O/c1-10-4-6-14(11(2)8-10)20(3)15-7-5-12(9-13(15)17)16(18)19-21/h4-9,21H,1-3H3,(H2,18,19)
InChIKeyCOXVIDFFAHJLCV-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.30
Rot. Bonds3

About 3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide

3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide (PubChem CID 76931137) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide
PubChem CID76931137
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide
SMILESCc1ccc(N(C)c2ccc(C(N)=NO)cc2F)c(C)c1
InChIInChI=1S/C16H18FN3O/c1-10-4-6-14(11(2)8-10)20(3)15-7-5-12(9-13(15)17)16(18)19-21/h4-9,21H,1-3H3,(H2,18,19)
InChIKeyCOXVIDFFAHJLCV-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

4-(N,4-dimethylanilino)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76930802
5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide
CID 77004251
4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658169
3-fluoro-N'-hydroxy-4-(2-methoxy-4-methylphenoxy)benzenecarboximidamide
CID 43658276
3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide
CID 81055754
4-[1-(dimethylamino)propan-2-yl-ethylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 103189151
3-fluoro-N'-hydroxy-4-[(2-hydroxycyclohexyl)-methylamino]benzenecarboximidamide
CID 102632369
4-[ethyl(2-hydroxyethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 54879747
3-chloro-N'-hydroxy-2-(N,2,4-trimethylanilino)pyridine-4-carboximidamide
CID 136739427
4-[2-ethoxyethyl(ethyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77017437
N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 54934017
5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide
CID 107928865

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide (CID 76931137) is 3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide is Cc1ccc(N(C)c2ccc(C(N)=NO)cc2F)c(C)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide?
The InChIKey is COXVIDFFAHJLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-10-4-6-14(11(2)8-10)20(3)15-7-5-12(9-13(15)17)16(18)19-21/h4-9,21H,1-3H3,(H2,18,19).
What are the key properties of 3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(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 3-fluoro-N'-hydroxy-4-(N,2,4-trimethylanilino)benzenecarboximidamide is sourced from PubChem (CID 76931137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).