3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide

C12H17BrFN3O — CID 54992078

IUPAC3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CN(C)Cc1cc(F)ccc1Br)/C(N)=N/O
InChIInChI=1S/C12H17BrFN3O/c1-8(12(15)16-18)6-17(2)7-9-5-10(14)3-4-11(9)13/h3-5,8,18H,6-7H2,1-2H3,(H2,15,16)
InChIKeyDWZLWKLNPRSBTN-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.40
Rot. Bonds5

About 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide

3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 54992078) has the molecular formula C12H17BrFN3O and a molecular weight of 318.19 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID54992078
Molecular FormulaC12H17BrFN3O
Molecular Weight318.19 g/mol
Exact Mass317.05
IUPAC Name3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCC(CN(C)Cc1cc(F)ccc1Br)/C(N)=N/O
InChIInChI=1S/C12H17BrFN3O/c1-8(12(15)16-18)6-17(2)7-9-5-10(14)3-4-11(9)13/h3-5,8,18H,6-7H2,1-2H3,(H2,15,16)
InChIKeyDWZLWKLNPRSBTN-UHFFFAOYSA-N
XLogP2.40
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.40
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 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide (CID 54992078) is 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide is CC(CN(C)Cc1cc(F)ccc1Br)/C(N)=N/O.
What is the InChIKey of 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is DWZLWKLNPRSBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3O/c1-8(12(15)16-18)6-17(2)7-9-5-10(14)3-4-11(9)13/h3-5,8,18H,6-7H2,1-2H3,(H2,15,16).
What are the key properties of 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide?
3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 318.19 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 54992078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).