2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride

C21H22Cl2FN3O2 — CID 10252564

IUPAC2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride
SMILESN#[N+]c1cc(F)ccc1C(=O)CCCN1CCC(O)(c2ccc(Cl)cc2)CC1.[Cl-]
InChIInChI=1S/C21H22ClFN3O2.ClH/c22-16-5-3-15(4-6-16)21(28)9-12-26(13-10-21)11-1-2-20(27)18-8-7-17(23)14-19(18)25-24;/h3-8,14,28H,1-2,9-13H2;1H/q+1;/p-1
InChIKeyHGTUCIUKEPIWLT-UHFFFAOYSA-M
MW438.33 g/mol
LogP1.91
Rot. Bonds6

About 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride

2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride (PubChem CID 10252564) has the molecular formula C21H22Cl2FN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride.

Molecular Properties

Compound Name2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride
PubChem CID10252564
Molecular FormulaC21H22Cl2FN3O2
Molecular Weight438.33 g/mol
Exact Mass437.11
IUPAC Name2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride
SMILESN#[N+]c1cc(F)ccc1C(=O)CCCN1CCC(O)(c2ccc(Cl)cc2)CC1.[Cl-]
InChIInChI=1S/C21H22ClFN3O2.ClH/c22-16-5-3-15(4-6-16)21(28)9-12-26(13-10-21)11-1-2-20(27)18-8-7-17(23)14-19(18)25-24;/h3-8,14,28H,1-2,9-13H2;1H/q+1;/p-1
InChIKeyHGTUCIUKEPIWLT-UHFFFAOYSA-M
XLogP1.91
TPSA68.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorophenyl]acetamide
CID 21390741
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
5-fluoro-2-[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)butanoyl]benzenediazonium
CID 10321889
5-fluoro-2-[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)butanoyl]benzenediazonium chloride
CID 10321888
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one
CID 169436638
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
CID 10941657
CID 10941657
4-[4-(2,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155545179
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
4-[4-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-(4-fluoro-2-nitrophenyl)butan-1-one
CID 70620740
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 87246802

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride?
The IUPAC name of 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride (CID 10252564) is 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride.
What is the SMILES notation for 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride?
The canonical SMILES for 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride is N#[N+]c1cc(F)ccc1C(=O)CCCN1CCC(O)(c2ccc(Cl)cc2)CC1.[Cl-].
What is the InChIKey of 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride?
The InChIKey is HGTUCIUKEPIWLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22ClFN3O2.ClH/c22-16-5-3-15(4-6-16)21(28)9-12-26(13-10-21)11-1-2-20(27)18-8-7-17(23)14-19(18)25-24;/h3-8,14,28H,1-2,9-13H2;1H/q+1;/p-1.
What are the key properties of 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride?
2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride has a molecular weight of 438.33 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorobenzenediazonium chloride is sourced from PubChem (CID 10252564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).