2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one

C16H18ClF2NO2 — CID 122672862

IUPAC2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one
SMILESO=C1N(c2cc(F)c(F)cc2Cl)CCCC12CCC(O)CC2
InChIInChI=1S/C16H18ClF2NO2/c17-11-8-12(18)13(19)9-14(11)20-7-1-4-16(15(20)22)5-2-10(21)3-6-16/h8-10,21H,1-7H2
InChIKeyHXEOLAGLNRBGNF-UHFFFAOYSA-N
MW329.77 g/mol
LogP3.67
Rot. Bonds1

About 2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one

2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one (PubChem CID 122672862) has the molecular formula C16H18ClF2NO2 and a molecular weight of 329.77 g/mol. Its IUPAC name is 2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one
PubChem CID122672862
Molecular FormulaC16H18ClF2NO2
Molecular Weight329.77 g/mol
Exact Mass329.10
IUPAC Name2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one
SMILESO=C1N(c2cc(F)c(F)cc2Cl)CCCC12CCC(O)CC2
InChIInChI=1S/C16H18ClF2NO2/c17-11-8-12(18)13(19)9-14(11)20-7-1-4-16(15(20)22)5-2-10(21)3-6-16/h8-10,21H,1-7H2
InChIKeyHXEOLAGLNRBGNF-UHFFFAOYSA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one (CID 122672862) is 2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one is O=C1N(c2cc(F)c(F)cc2Cl)CCCC12CCC(O)CC2.
What is the InChIKey of 2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one?
The InChIKey is HXEOLAGLNRBGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2NO2/c17-11-8-12(18)13(19)9-14(11)20-7-1-4-16(15(20)22)5-2-10(21)3-6-16/h8-10,21H,1-7H2.
What are the key properties of 2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one?
2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one has a molecular weight of 329.77 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,5-difluorophenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one is sourced from PubChem (CID 122672862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).