3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide

C12H17ClFN3O — CID 76987512

IUPAC3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)N(C)Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFN3O/c1-8(5-12(15)16-18)17(2)7-9-3-4-10(14)6-11(9)13/h3-4,6,8,18H,5,7H2,1-2H3,(H2,15,16)
InChIKeyPHPCSFWIJLPHKK-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.44
Rot. Bonds5

About 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide

3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide (PubChem CID 76987512) has the molecular formula C12H17ClFN3O and a molecular weight of 273.74 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
PubChem CID76987512
Molecular FormulaC12H17ClFN3O
Molecular Weight273.74 g/mol
Exact Mass273.10
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)N(C)Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFN3O/c1-8(5-12(15)16-18)17(2)7-9-3-4-10(14)6-11(9)13/h3-4,6,8,18H,5,7H2,1-2H3,(H2,15,16)
InChIKeyPHPCSFWIJLPHKK-UHFFFAOYSA-N
XLogP2.44
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.44
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

2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 76928893
2-[(2-chloro-4-fluorophenyl)methyl-methylamino]propanenitrile
CID 55207540
N'-hydroxy-3-[(2-methoxy-5-methylphenyl)methyl-methylamino]butanimidamide
CID 76987510
3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide
CID 54997772
N'-hydroxy-3-[methyl-[(3-methylphenyl)methyl]amino]butanimidamide
CID 61413856
3-[(2,4-difluorophenyl)methyl-methylamino]butanoic acid
CID 117042209
2-[(2,5-difluorophenyl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 76928067
4-[(2-chloro-4-fluorophenyl)methyl-methylamino]butan-2-ol
CID 115665893
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-N'-hydroxybutanimidamide
CID 76987745
N,N'-bis[(2-chloro-4-fluorophenyl)methyl]-N,N'-dimethyloxamide
CID 166179956
5-fluoro-2-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 104552055
2-(4-fluoro-2-methylphenyl)-N'-hydroxyethanimidamide
CID 114345876

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide (CID 76987512) is 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide is CC(CC(N)=NO)N(C)Cc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide?
The InChIKey is PHPCSFWIJLPHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN3O/c1-8(5-12(15)16-18)17(2)7-9-3-4-10(14)6-11(9)13/h3-4,6,8,18H,5,7H2,1-2H3,(H2,15,16).
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide?
3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide has a molecular weight of 273.74 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 76987512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).