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

C17H21ClFNO2 — CID 122672605

IUPAC2-(2-chloro-4-fluoro-5-methylphenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one
SMILESCc1cc(N2CCCC3(CCC(O)CC3)C2=O)c(Cl)cc1F
InChIInChI=1S/C17H21ClFNO2/c1-11-9-15(13(18)10-14(11)19)20-8-2-5-17(16(20)22)6-3-12(21)4-7-17/h9-10,12,21H,2-8H2,1H3
InChIKeyDDFYBBCITRZDHE-UHFFFAOYSA-N
MW325.81 g/mol
LogP3.84
Rot. Bonds1

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

2-(2-chloro-4-fluoro-5-methylphenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one (PubChem CID 122672605) has the molecular formula C17H21ClFNO2 and a molecular weight of 325.81 g/mol. Its IUPAC name is 2-(2-chloro-4-fluoro-5-methylphenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-(2-chloro-4-fluoro-5-methylphenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one
PubChem CID122672605
Molecular FormulaC17H21ClFNO2
Molecular Weight325.81 g/mol
Exact Mass325.12
IUPAC Name2-(2-chloro-4-fluoro-5-methylphenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one
SMILESCc1cc(N2CCCC3(CCC(O)CC3)C2=O)c(Cl)cc1F
InChIInChI=1S/C17H21ClFNO2/c1-11-9-15(13(18)10-14(11)19)20-8-2-5-17(16(20)22)6-3-12(21)4-7-17/h9-10,12,21H,2-8H2,1H3
InChIKeyDDFYBBCITRZDHE-UHFFFAOYSA-N
XLogP3.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.81
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluoro-5-methylphenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one?
The IUPAC name of 2-(2-chloro-4-fluoro-5-methylphenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one (CID 122672605) is 2-(2-chloro-4-fluoro-5-methylphenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-(2-chloro-4-fluoro-5-methylphenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-(2-chloro-4-fluoro-5-methylphenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one is Cc1cc(N2CCCC3(CCC(O)CC3)C2=O)c(Cl)cc1F.
What is the InChIKey of 2-(2-chloro-4-fluoro-5-methylphenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one?
The InChIKey is DDFYBBCITRZDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO2/c1-11-9-15(13(18)10-14(11)19)20-8-2-5-17(16(20)22)6-3-12(21)4-7-17/h9-10,12,21H,2-8H2,1H3.
What are the key properties of 2-(2-chloro-4-fluoro-5-methylphenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one?
2-(2-chloro-4-fluoro-5-methylphenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one has a molecular weight of 325.81 g/mol, XLogP of 3.84, 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-fluoro-5-methylphenyl)-9-hydroxy-2-azaspiro[5.5]undecan-1-one is sourced from PubChem (CID 122672605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).