3-[2-(difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

C12H22F2N2O — CID 177272161

IUPAC3-[2-(difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1C2CCC1CN(CCOC(F)F)C2
InChIInChI=1S/C12H22F2N2O/c1-9(2)16-10-3-4-11(16)8-15(7-10)5-6-17-12(13)14/h9-12H,3-8H2,1-2H3
InChIKeyNOXXHAFMTRGXBF-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.78
Rot. Bonds5

About 3-[2-(difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane

3-[2-(difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 177272161) has the molecular formula C12H22F2N2O and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
PubChem CID177272161
Molecular FormulaC12H22F2N2O
Molecular Weight248.32 g/mol
Exact Mass248.17
IUPAC Name3-[2-(difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
SMILESCC(C)N1C2CCC1CN(CCOC(F)F)C2
InChIInChI=1S/C12H22F2N2O/c1-9(2)16-10-3-4-11(16)8-15(7-10)5-6-17-12(13)14/h9-12H,3-8H2,1-2H3
InChIKeyNOXXHAFMTRGXBF-UHFFFAOYSA-N
XLogP1.78
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-[2-(difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane (CID 177272161) is 3-[2-(difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[2-(difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-[2-(difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is CC(C)N1C2CCC1CN(CCOC(F)F)C2.
What is the InChIKey of 3-[2-(difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is NOXXHAFMTRGXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O/c1-9(2)16-10-3-4-11(16)8-15(7-10)5-6-17-12(13)14/h9-12H,3-8H2,1-2H3.
What are the key properties of 3-[2-(difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane?
3-[2-(difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 248.32 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)ethyl]-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 177272161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).