4-(4-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide

C13H20FN3O — CID 77061778

IUPAC4-(4-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCN(CCC(C)(C)C(N)=NO)c1ccc(F)cc1
InChIInChI=1S/C13H20FN3O/c1-13(2,12(15)16-18)8-9-17(3)11-6-4-10(14)5-7-11/h4-7,18H,8-9H2,1-3H3,(H2,15,16)
InChIKeyMRHISMBYSQYUCD-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.42
Rot. Bonds5

About 4-(4-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide

4-(4-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 77061778) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-(4-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-(4-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID77061778
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name4-(4-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCN(CCC(C)(C)C(N)=NO)c1ccc(F)cc1
InChIInChI=1S/C13H20FN3O/c1-13(2,12(15)16-18)8-9-17(3)11-6-4-10(14)5-7-11/h4-7,18H,8-9H2,1-3H3,(H2,15,16)
InChIKeyMRHISMBYSQYUCD-UHFFFAOYSA-N
XLogP2.42
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-(4-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide (CID 77061778) is 4-(4-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-(4-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-(4-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide is CN(CCC(C)(C)C(N)=NO)c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is MRHISMBYSQYUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-13(2,12(15)16-18)8-9-17(3)11-6-4-10(14)5-7-11/h4-7,18H,8-9H2,1-3H3,(H2,15,16).
What are the key properties of 4-(4-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
4-(4-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 253.32 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-N-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 77061778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).