1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide

C13H17BrFN3O — CID 77038667

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide
SMILESNC(=NO)C1CCN(Cc2cc(Br)ccc2F)CC1
InChIInChI=1S/C13H17BrFN3O/c14-11-1-2-12(15)10(7-11)8-18-5-3-9(4-6-18)13(16)17-19/h1-2,7,9,19H,3-6,8H2,(H2,16,17)
InChIKeyHPQCFPXVASHTIF-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.55
Rot. Bonds3

About 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide

1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide (PubChem CID 77038667) has the molecular formula C13H17BrFN3O and a molecular weight of 330.20 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide
PubChem CID77038667
Molecular FormulaC13H17BrFN3O
Molecular Weight330.20 g/mol
Exact Mass329.05
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide
SMILESNC(=NO)C1CCN(Cc2cc(Br)ccc2F)CC1
InChIInChI=1S/C13H17BrFN3O/c14-11-1-2-12(15)10(7-11)8-18-5-3-9(4-6-18)13(16)17-19/h1-2,7,9,19H,3-6,8H2,(H2,16,17)
InChIKeyHPQCFPXVASHTIF-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-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide
CID 77039195
4-bromo-1-[(5-bromo-2-fluorophenyl)methyl]piperidine
CID 80679697
[1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119909746
(3R)-1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-ol
CID 78963344
[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371729
1-[(5-bromo-2-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959942
1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide
CID 103046735
1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907180
3-[1-[(5-bromo-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63905518
2-(5-bromo-2-fluorophenyl)-N'-hydroxyethanimidamide
CID 57364800
[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 43187006
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]methanamine
CID 43438739

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide (CID 77038667) is 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide is NC(=NO)C1CCN(Cc2cc(Br)ccc2F)CC1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide?
The InChIKey is HPQCFPXVASHTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O/c14-11-1-2-12(15)10(7-11)8-18-5-3-9(4-6-18)13(16)17-19/h1-2,7,9,19H,3-6,8H2,(H2,16,17).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide?
1-[(5-bromo-2-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-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide is sourced from PubChem (CID 77038667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).