3-(2,6-difluorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane

C16H21F2NO — CID 62526290

IUPAC3-(2,6-difluorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane
SMILESCC1CCC2(CC1)COC(c1c(F)cccc1F)CN2
InChIInChI=1S/C16H21F2NO/c1-11-5-7-16(8-6-11)10-20-14(9-19-16)15-12(17)3-2-4-13(15)18/h2-4,11,14,19H,5-10H2,1H3
InChIKeyZYXBRSSPIILCPP-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.57
Rot. Bonds1

About 3-(2,6-difluorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane

3-(2,6-difluorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane (PubChem CID 62526290) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane
PubChem CID62526290
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-(2,6-difluorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane
SMILESCC1CCC2(CC1)COC(c1c(F)cccc1F)CN2
InChIInChI=1S/C16H21F2NO/c1-11-5-7-16(8-6-11)10-20-14(9-19-16)15-12(17)3-2-4-13(15)18/h2-4,11,14,19H,5-10H2,1H3
InChIKeyZYXBRSSPIILCPP-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane?
The IUPAC name of 3-(2,6-difluorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane (CID 62526290) is 3-(2,6-difluorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane.
What is the SMILES notation for 3-(2,6-difluorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane?
The canonical SMILES for 3-(2,6-difluorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane is CC1CCC2(CC1)COC(c1c(F)cccc1F)CN2.
What is the InChIKey of 3-(2,6-difluorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane?
The InChIKey is ZYXBRSSPIILCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-11-5-7-16(8-6-11)10-20-14(9-19-16)15-12(17)3-2-4-13(15)18/h2-4,11,14,19H,5-10H2,1H3.
What are the key properties of 3-(2,6-difluorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane?
3-(2,6-difluorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane has a molecular weight of 281.35 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-9-methyl-4-oxa-1-azaspiro[5.5]undecane is sourced from PubChem (CID 62526290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).