N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide

C13H17F2N3O2 — CID 76910656

IUPACN-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide
SMILESCCN(CC(C)C(N)=NO)C(=O)c1c(F)cccc1F
InChIInChI=1S/C13H17F2N3O2/c1-3-18(7-8(2)12(16)17-20)13(19)11-9(14)5-4-6-10(11)15/h4-6,8,20H,3,7H2,1-2H3,(H2,16,17)
InChIKeyQWNQHRWONAGGPB-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.81
Rot. Bonds5

About N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide

N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide (PubChem CID 76910656) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide
PubChem CID76910656
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide
SMILESCCN(CC(C)C(N)=NO)C(=O)c1c(F)cccc1F
InChIInChI=1S/C13H17F2N3O2/c1-3-18(7-8(2)12(16)17-20)13(19)11-9(14)5-4-6-10(11)15/h4-6,8,20H,3,7H2,1-2H3,(H2,16,17)
InChIKeyQWNQHRWONAGGPB-UHFFFAOYSA-N
XLogP1.81
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.81
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

N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide
CID 77056008
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2-chloro-N-ethyl-3-fluorobenzamide
CID 81462148
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-N-ethyl-3-hydroxybenzamide
CID 54987785
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-N-ethylthiophene-2-carboxamide
CID 54987293
N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(dimethylamino)-N-ethylbenzamide
CID 76910771
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-N-ethyl-4-fluoro-2-hydroxybenzamide
CID 107016221
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-chloro-N-ethyl-6-fluorobenzamide
CID 54987662
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-N-ethyl-6-fluorobenzamide
CID 114559245
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-N-ethyl-3,5-dihydroxybenzamide
CID 107705588
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-4-methoxybenzamide
CID 76910706
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-N-ethyl-1-methylpyrazole-3-carboxamide
CID 103121379
3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 112652360

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide?
The IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide (CID 76910656) is N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide.
What is the SMILES notation for N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide?
The canonical SMILES for N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide is CCN(CC(C)C(N)=NO)C(=O)c1c(F)cccc1F.
What is the InChIKey of N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide?
The InChIKey is QWNQHRWONAGGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-3-18(7-8(2)12(16)17-20)13(19)11-9(14)5-4-6-10(11)15/h4-6,8,20H,3,7H2,1-2H3,(H2,16,17).
What are the key properties of N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide?
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide has a molecular weight of 285.29 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,6-difluorobenzamide is sourced from PubChem (CID 76910656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).