N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide

C13H17F2N3O2 — CID 82815896

IUPACN-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide
SMILESCCC(C)(NC(=O)c1c(F)ccc(C)c1F)/C(N)=N/O
InChIInChI=1S/C13H17F2N3O2/c1-4-13(3,12(16)18-20)17-11(19)9-8(14)6-5-7(2)10(9)15/h5-6,20H,4H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyAZYJIMYDAJBTCY-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.92
Rot. Bonds4

About N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide

N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide (PubChem CID 82815896) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide
PubChem CID82815896
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC NameN-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide
SMILESCCC(C)(NC(=O)c1c(F)ccc(C)c1F)/C(N)=N/O
InChIInChI=1S/C13H17F2N3O2/c1-4-13(3,12(16)18-20)17-11(19)9-8(14)6-5-7(2)10(9)15/h5-6,20H,4H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyAZYJIMYDAJBTCY-UHFFFAOYSA-N
XLogP1.92
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.92
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

2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide
CID 82799670
N-(1-amino-3-methylpentan-3-yl)-2,6-difluoro-3-methylbenzamide
CID 106164208
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-3-bromo-4-methylbenzamide
CID 81476900
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-4-chloro-3-fluorobenzamide
CID 107992396
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-3-methylpyridine-2-carboxamide
CID 76940182
N-(1-chloro-2-methylpropan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82816226
2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 82796858
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-5-bromo-4-methylthiophene-2-carboxamide
CID 79996495
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82814814
2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid
CID 82814647
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-3-ethyl-6-methylpyridazine-4-carboxamide
CID 104671954
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2-chlorofuran-3-carboxamide
CID 106689285

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide?
The IUPAC name of N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide (CID 82815896) is N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide.
What is the SMILES notation for N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide?
The canonical SMILES for N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide is CCC(C)(NC(=O)c1c(F)ccc(C)c1F)/C(N)=N/O.
What is the InChIKey of N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide?
The InChIKey is AZYJIMYDAJBTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-4-13(3,12(16)18-20)17-11(19)9-8(14)6-5-7(2)10(9)15/h5-6,20H,4H2,1-3H3,(H2,16,18)(H,17,19).
What are the key properties of N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide?
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide has a molecular weight of 285.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide is sourced from PubChem (CID 82815896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).