3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide

C12H16BrF2N3O — CID 106264185

IUPAC3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
SMILESCC(C/C(N)=N/O)N(C)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2N3O/c1-7(5-11(16)17-19)18(2)6-8-10(14)4-3-9(13)12(8)15/h3-4,7,19H,5-6H2,1-2H3,(H2,16,17)
InChIKeyMAICSZUZCVHAGX-UHFFFAOYSA-N
MW336.18 g/mol
LogP2.68
Rot. Bonds5

About 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide

3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide (PubChem CID 106264185) has the molecular formula C12H16BrF2N3O and a molecular weight of 336.18 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
PubChem CID106264185
Molecular FormulaC12H16BrF2N3O
Molecular Weight336.18 g/mol
Exact Mass335.04
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
SMILESCC(C/C(N)=N/O)N(C)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2N3O/c1-7(5-11(16)17-19)18(2)6-8-10(14)4-3-9(13)12(8)15/h3-4,7,19H,5-6H2,1-2H3,(H2,16,17)
InChIKeyMAICSZUZCVHAGX-UHFFFAOYSA-N
XLogP2.68
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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

3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 76987512
N'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide
CID 61413856
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 76987745
3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide
CID 106264204
3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide
CID 116529743
2-[(3-bromo-2,6-difluorophenyl)methyl-butylamino]acetamide
CID 106268829
2-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 106264042
N'-hydroxy-3-[(2-methoxy-5-methylphenyl)methyl-methylamino]butanimidamide
CID 76987510
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-methylaniline
CID 106268356
2-[(3-bromo-2,6-difluorophenyl)methyl-propylamino]ethanol
CID 106268665
2-N-[(2,6-difluoro-3-iodophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 120840451
4-(3-bromo-2,6-difluorophenyl)butan-2-amine
CID 106943489

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide (CID 106264185) is 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide is CC(C/C(N)=N/O)N(C)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide?
The InChIKey is MAICSZUZCVHAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2N3O/c1-7(5-11(16)17-19)18(2)6-8-10(14)4-3-9(13)12(8)15/h3-4,7,19H,5-6H2,1-2H3,(H2,16,17).
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide?
3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide has a molecular weight of 336.18 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,6-difluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 106264185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).