1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide

C13H17ClFN3O — CID 103046735

IUPAC1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide
SMILESN/C(=N/O)C1CCCN(Cc2cc(Cl)ccc2F)C1
InChIInChI=1S/C13H17ClFN3O/c14-11-3-4-12(15)10(6-11)8-18-5-1-2-9(7-18)13(16)17-19/h3-4,6,9,19H,1-2,5,7-8H2,(H2,16,17)
InChIKeyNLLDUXAVPKIKAK-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.44
Rot. Bonds3

About 1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide

1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide (PubChem CID 103046735) has the molecular formula C13H17ClFN3O and a molecular weight of 285.75 g/mol. Its IUPAC name is 1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide.

Molecular Properties

Compound Name1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide
PubChem CID103046735
Molecular FormulaC13H17ClFN3O
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide
SMILESN/C(=N/O)C1CCCN(Cc2cc(Cl)ccc2F)C1
InChIInChI=1S/C13H17ClFN3O/c14-11-3-4-12(15)10(6-11)8-18-5-1-2-9(7-18)13(16)17-19/h3-4,6,9,19H,1-2,5,7-8H2,(H2,16,17)
InChIKeyNLLDUXAVPKIKAK-UHFFFAOYSA-N
XLogP2.44
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
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

1-[(2-chloro-4-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide
CID 77041991
1-[(2-chlorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide
CID 77041309
4-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxymorpholine-2-carboximidamide
CID 103046739
3-[(3R)-1-[(5-chloro-2-fluorophenyl)methyl]piperidin-3-yl]propan-1-ol
CID 99943301
2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728723
1-[(5-carbamoyl-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 43440688
1-[(5-bromo-2-fluorophenyl)methyl]-N'-hydroxypiperidine-4-carboximidamide
CID 77038667
(3S)-1-[(2,5-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 24904996
1-(5-chloro-2-fluorobenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041378
1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
CID 103046598
1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide
CID 112652292
1-[(5-chloro-2-fluorophenyl)methyl]azetidin-3-amine
CID 114857925

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide?
The IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide (CID 103046735) is 1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide.
What is the SMILES notation for 1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide?
The canonical SMILES for 1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide is N/C(=N/O)C1CCCN(Cc2cc(Cl)ccc2F)C1.
What is the InChIKey of 1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide?
The InChIKey is NLLDUXAVPKIKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O/c14-11-3-4-12(15)10(6-11)8-18-5-1-2-9(7-18)13(16)17-19/h3-4,6,9,19H,1-2,5,7-8H2,(H2,16,17).
What are the key properties of 1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide?
1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide has a molecular weight of 285.75 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide is sourced from PubChem (CID 103046735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).