3-(difluoromethoxy)-6-ethyl-6-azabicyclo[3.1.1]heptane

C9H15F2NO — CID 169176828

IUPAC3-(difluoromethoxy)-6-ethyl-6-azabicyclo[3.1.1]heptane
SMILESCCN1C2CC(OC(F)F)CC1C2
InChIInChI=1S/C9H15F2NO/c1-2-12-6-3-7(12)5-8(4-6)13-9(10)11/h6-9H,2-5H2,1H3
InChIKeyPZWWCZILWNVCPD-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.85
Rot. Bonds3

About 3-(difluoromethoxy)-6-ethyl-6-azabicyclo[3.1.1]heptane

3-(difluoromethoxy)-6-ethyl-6-azabicyclo[3.1.1]heptane (PubChem CID 169176828) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 3-(difluoromethoxy)-6-ethyl-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(difluoromethoxy)-6-ethyl-6-azabicyclo[3.1.1]heptane
PubChem CID169176828
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name3-(difluoromethoxy)-6-ethyl-6-azabicyclo[3.1.1]heptane
SMILESCCN1C2CC(OC(F)F)CC1C2
InChIInChI=1S/C9H15F2NO/c1-2-12-6-3-7(12)5-8(4-6)13-9(10)11/h6-9H,2-5H2,1H3
InChIKeyPZWWCZILWNVCPD-UHFFFAOYSA-N
XLogP1.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-6-ethyl-6-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-(difluoromethoxy)-6-ethyl-6-azabicyclo[3.1.1]heptane (CID 169176828) is 3-(difluoromethoxy)-6-ethyl-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(difluoromethoxy)-6-ethyl-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(difluoromethoxy)-6-ethyl-6-azabicyclo[3.1.1]heptane is CCN1C2CC(OC(F)F)CC1C2.
What is the InChIKey of 3-(difluoromethoxy)-6-ethyl-6-azabicyclo[3.1.1]heptane?
The InChIKey is PZWWCZILWNVCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-2-12-6-3-7(12)5-8(4-6)13-9(10)11/h6-9H,2-5H2,1H3.
What are the key properties of 3-(difluoromethoxy)-6-ethyl-6-azabicyclo[3.1.1]heptane?
3-(difluoromethoxy)-6-ethyl-6-azabicyclo[3.1.1]heptane has a molecular weight of 191.22 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-6-ethyl-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 169176828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).