1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide

C14H19BrFN3O — CID 107161861

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
SMILESCC1(/C(N)=N/O)CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C14H19BrFN3O/c1-14(13(17)18-20)4-6-19(7-5-14)9-10-2-3-12(16)11(15)8-10/h2-3,8,20H,4-7,9H2,1H3,(H2,17,18)
InChIKeyXCQVLBJAPIDBHJ-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.94
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide

1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide (PubChem CID 107161861) has the molecular formula C14H19BrFN3O and a molecular weight of 344.23 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
PubChem CID107161861
Molecular FormulaC14H19BrFN3O
Molecular Weight344.23 g/mol
Exact Mass343.07
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
SMILESCC1(/C(N)=N/O)CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C14H19BrFN3O/c1-14(13(17)18-20)4-6-19(7-5-14)9-10-2-3-12(16)11(15)8-10/h2-3,8,20H,4-7,9H2,1H3,(H2,17,18)
InChIKeyXCQVLBJAPIDBHJ-UHFFFAOYSA-N
XLogP2.94
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.94
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 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide (CID 107161861) is 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide is CC1(/C(N)=N/O)CCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide?
The InChIKey is XCQVLBJAPIDBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3O/c1-14(13(17)18-20)4-6-19(7-5-14)9-10-2-3-12(16)11(15)8-10/h2-3,8,20H,4-7,9H2,1H3,(H2,17,18).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide?
1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide has a molecular weight of 344.23 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide is sourced from PubChem (CID 107161861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).