9-[2-(2-chloro-6-fluorophenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one

C16H19ClFNO2 — CID 72933765

IUPAC9-[2-(2-chloro-6-fluorophenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CCOC2)CN1CCc1c(F)cccc1Cl
InChIInChI=1S/C16H19ClFNO2/c17-13-2-1-3-14(18)12(13)5-8-19-10-16(6-4-15(19)20)7-9-21-11-16/h1-3H,4-11H2
InChIKeyVVGRECUZIQHJDB-UHFFFAOYSA-N
MW311.78 g/mol
LogP3.05
Rot. Bonds3

About 9-[2-(2-chloro-6-fluorophenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one

9-[2-(2-chloro-6-fluorophenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one (PubChem CID 72933765) has the molecular formula C16H19ClFNO2 and a molecular weight of 311.78 g/mol. Its IUPAC name is 9-[2-(2-chloro-6-fluorophenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one.

Molecular Properties

Compound Name9-[2-(2-chloro-6-fluorophenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one
PubChem CID72933765
Molecular FormulaC16H19ClFNO2
Molecular Weight311.78 g/mol
Exact Mass311.11
IUPAC Name9-[2-(2-chloro-6-fluorophenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one
SMILESO=C1CCC2(CCOC2)CN1CCc1c(F)cccc1Cl
InChIInChI=1S/C16H19ClFNO2/c17-13-2-1-3-14(18)12(13)5-8-19-10-16(6-4-15(19)20)7-9-21-11-16/h1-3H,4-11H2
InChIKeyVVGRECUZIQHJDB-UHFFFAOYSA-N
XLogP3.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-chloro-6-fluorophenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The IUPAC name of 9-[2-(2-chloro-6-fluorophenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one (CID 72933765) is 9-[2-(2-chloro-6-fluorophenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one.
What is the SMILES notation for 9-[2-(2-chloro-6-fluorophenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The canonical SMILES for 9-[2-(2-chloro-6-fluorophenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one is O=C1CCC2(CCOC2)CN1CCc1c(F)cccc1Cl.
What is the InChIKey of 9-[2-(2-chloro-6-fluorophenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
The InChIKey is VVGRECUZIQHJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO2/c17-13-2-1-3-14(18)12(13)5-8-19-10-16(6-4-15(19)20)7-9-21-11-16/h1-3H,4-11H2.
What are the key properties of 9-[2-(2-chloro-6-fluorophenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one?
9-[2-(2-chloro-6-fluorophenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one has a molecular weight of 311.78 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-chloro-6-fluorophenyl)ethyl]-2-oxa-9-azaspiro[4.5]decan-8-one is sourced from PubChem (CID 72933765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).