N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide

C13H16F3N3O2 — CID 77056008

IUPACN-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide
SMILESCCN(CC(C)C(N)=NO)C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H16F3N3O2/c1-3-19(6-7(2)12(17)18-21)13(20)11-9(15)4-8(14)5-10(11)16/h4-5,7,21H,3,6H2,1-2H3,(H2,17,18)
InChIKeyDEUMRMXROWHIIT-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.95
Rot. Bonds5

About N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide

N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide (PubChem CID 77056008) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide
PubChem CID77056008
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC NameN-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide
SMILESCCN(CC(C)C(N)=NO)C(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C13H16F3N3O2/c1-3-19(6-7(2)12(17)18-21)13(20)11-9(15)4-8(14)5-10(11)16/h4-5,7,21H,3,6H2,1-2H3,(H2,17,18)
InChIKeyDEUMRMXROWHIIT-UHFFFAOYSA-N
XLogP1.95
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.95
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-2,6-difluorobenzamide
CID 76910656
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2,4,6-trifluorobenzamide
CID 65098968
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-N-ethyl-4-fluoro-2-hydroxybenzamide
CID 107016221
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-N-ethyl-3,5-dihydroxybenzamide
CID 107705588
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-(3-aminopropyl)-N-ethyl-2,4,6-trifluorobenzamide
CID 65101704
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-N-ethylthiophene-2-carboxamide
CID 54987293
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2,4-dibromo-N-ethylbenzamide
CID 107940516
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-4-methoxybenzamide
CID 76910706
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-1,3-thiazole-4-carboxamide
CID 76982221
N-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(dimethylamino)-N-ethylbenzamide
CID 76910771

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide?
The IUPAC name of N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide (CID 77056008) is N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide.
What is the SMILES notation for N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide?
The canonical SMILES for N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide is CCN(CC(C)C(N)=NO)C(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide?
The InChIKey is DEUMRMXROWHIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-3-19(6-7(2)12(17)18-21)13(20)11-9(15)4-8(14)5-10(11)16/h4-5,7,21H,3,6H2,1-2H3,(H2,17,18).
What are the key properties of N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide?
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-ethyl-2,4,6-trifluorobenzamide has a molecular weight of 303.28 g/mol, XLogP of 1.95, 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-2,4,6-trifluorobenzamide is sourced from PubChem (CID 77056008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).