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

C13H17BrFN3O — CID 77039195

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide
SMILESNC(=NO)C1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H17BrFN3O/c14-11-7-9(1-2-12(11)15)8-18-5-3-10(4-6-18)13(16)17-19/h1-2,7,10,19H,3-6,8H2,(H2,16,17)
InChIKeyGEVTURDRBNPBIH-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.55
Rot. Bonds3

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

1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide (PubChem CID 77039195) has the molecular formula C13H17BrFN3O and a molecular weight of 330.20 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide
PubChem CID77039195
Molecular FormulaC13H17BrFN3O
Molecular Weight330.20 g/mol
Exact Mass329.05
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide
SMILESNC(=NO)C1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H17BrFN3O/c14-11-7-9(1-2-12(11)15)8-18-5-3-10(4-6-18)13(16)17-19/h1-2,7,10,19H,3-6,8H2,(H2,16,17)
InChIKeyGEVTURDRBNPBIH-UHFFFAOYSA-N
XLogP2.55
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.55
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

1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide
CID 77038667
1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161861
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane
CID 63623198
1-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103657157
2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63336214
1-[(3-bromo-4-fluorophenyl)methyl]-4-propylpiperidine
CID 63458840
1-[(3-bromo-4-fluorophenyl)methyl]-4-cyclopropylpiperazine
CID 47646907
N'-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboximidamide
CID 77038991
1-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-N,N-dimethylmethanamine
CID 54986177
[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119917749
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
1-[(3-bromo-4-fluorophenyl)methyl]azetidin-3-amine
CID 65244841

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide (CID 77039195) is 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide is NC(=NO)C1CCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide?
The InChIKey is GEVTURDRBNPBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O/c14-11-7-9(1-2-12(11)15)8-18-5-3-10(4-6-18)13(16)17-19/h1-2,7,10,19H,3-6,8H2,(H2,16,17).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide?
1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide has a molecular weight of 330.20 g/mol, XLogP of 2.55, 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'-hydroxypiperidine-4-carboximidamide is sourced from PubChem (CID 77039195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).