3-[2-(difluoromethoxy)phenyl]-4-oxa-1-azaspiro[5.5]undecane

C16H21F2NO2 — CID 62522154

IUPAC3-[2-(difluoromethoxy)phenyl]-4-oxa-1-azaspiro[5.5]undecane
SMILESFC(F)Oc1ccccc1C1CNC2(CCCCC2)CO1
InChIInChI=1S/C16H21F2NO2/c17-15(18)21-13-7-3-2-6-12(13)14-10-19-16(11-20-14)8-4-1-5-9-16/h2-3,6-7,14-15,19H,1,4-5,8-11H2
InChIKeyNMMGIJXMYMMFEQ-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.65
Rot. Bonds3

About 3-[2-(difluoromethoxy)phenyl]-4-oxa-1-azaspiro[5.5]undecane

3-[2-(difluoromethoxy)phenyl]-4-oxa-1-azaspiro[5.5]undecane (PubChem CID 62522154) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-4-oxa-1-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-4-oxa-1-azaspiro[5.5]undecane
PubChem CID62522154
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name3-[2-(difluoromethoxy)phenyl]-4-oxa-1-azaspiro[5.5]undecane
SMILESFC(F)Oc1ccccc1C1CNC2(CCCCC2)CO1
InChIInChI=1S/C16H21F2NO2/c17-15(18)21-13-7-3-2-6-12(13)14-10-19-16(11-20-14)8-4-1-5-9-16/h2-3,6-7,14-15,19H,1,4-5,8-11H2
InChIKeyNMMGIJXMYMMFEQ-UHFFFAOYSA-N
XLogP3.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-4-oxa-1-azaspiro[5.5]undecane?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-4-oxa-1-azaspiro[5.5]undecane (CID 62522154) is 3-[2-(difluoromethoxy)phenyl]-4-oxa-1-azaspiro[5.5]undecane.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-4-oxa-1-azaspiro[5.5]undecane?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-4-oxa-1-azaspiro[5.5]undecane is FC(F)Oc1ccccc1C1CNC2(CCCCC2)CO1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-4-oxa-1-azaspiro[5.5]undecane?
The InChIKey is NMMGIJXMYMMFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c17-15(18)21-13-7-3-2-6-12(13)14-10-19-16(11-20-14)8-4-1-5-9-16/h2-3,6-7,14-15,19H,1,4-5,8-11H2.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-4-oxa-1-azaspiro[5.5]undecane?
3-[2-(difluoromethoxy)phenyl]-4-oxa-1-azaspiro[5.5]undecane has a molecular weight of 297.34 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-4-oxa-1-azaspiro[5.5]undecane is sourced from PubChem (CID 62522154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).