4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide

C13H20FN3O — CID 79049505

IUPAC4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCc1cc(F)cc(NCCC(C)(C)C(N)=NO)c1
InChIInChI=1S/C13H20FN3O/c1-9-6-10(14)8-11(7-9)16-5-4-13(2,3)12(15)17-18/h6-8,16,18H,4-5H2,1-3H3,(H2,15,17)
InChIKeyPZLVYRYXYWTOSJ-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.71
Rot. Bonds5

About 4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide

4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 79049505) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID79049505
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCc1cc(F)cc(NCCC(C)(C)C(N)=NO)c1
InChIInChI=1S/C13H20FN3O/c1-9-6-10(14)8-11(7-9)16-5-4-13(2,3)12(15)17-18/h6-8,16,18H,4-5H2,1-3H3,(H2,15,17)
InChIKeyPZLVYRYXYWTOSJ-UHFFFAOYSA-N
XLogP2.71
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.71
H-Bond Donors ≤ 53
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-(4-bromo-3,5-dimethylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 107575376
4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062127
5-(2-bromo-4,6-difluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063638
5-(3,4-dimethylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063963
4-(3,4-dichloroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77061870
N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide
CID 77061906
6-(3-fluoro-4-methylanilino)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711027
5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 104779738
5-(4-fluoro-3-methylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063562
4-(2-chloro-5-fluoroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 107528785
3-fluoro-5-methyl-N-(4,4,4-trifluorobutyl)aniline
CID 115513789
N'-hydroxy-2,2-dimethyl-4-(2,3,4-trifluoroanilino)butanimidamide
CID 77062052

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide (CID 79049505) is 4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide is Cc1cc(F)cc(NCCC(C)(C)C(N)=NO)c1.
What is the InChIKey of 4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is PZLVYRYXYWTOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-9-6-10(14)8-11(7-9)16-5-4-13(2,3)12(15)17-18/h6-8,16,18H,4-5H2,1-3H3,(H2,15,17).
What are the key properties of 4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 253.32 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 79049505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).