ethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane

C12H23F3N2O — CID 169201861

IUPACethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC.CN1C2CCC1CN(CCOC(F)(F)F)C2
InChIInChI=1S/C10H17F3N2O.C2H6/c1-14-8-2-3-9(14)7-15(6-8)4-5-16-10(11,12)13;1-2/h8-9H,2-7H2,1H3;1-2H3
InChIKeySPGQPQDWKUMFKW-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.33
Rot. Bonds3

About ethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane

ethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 169201861) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is ethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Nameethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID169201861
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC Nameethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCC.CN1C2CCC1CN(CCOC(F)(F)F)C2
InChIInChI=1S/C10H17F3N2O.C2H6/c1-14-8-2-3-9(14)7-15(6-8)4-5-16-10(11,12)13;1-2/h8-9H,2-7H2,1H3;1-2H3
InChIKeySPGQPQDWKUMFKW-UHFFFAOYSA-N
XLogP2.33
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of ethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane (CID 169201861) is ethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for ethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for ethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane is CC.CN1C2CCC1CN(CCOC(F)(F)F)C2.
What is the InChIKey of ethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is SPGQPQDWKUMFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O.C2H6/c1-14-8-2-3-9(14)7-15(6-8)4-5-16-10(11,12)13;1-2/h8-9H,2-7H2,1H3;1-2H3.
What are the key properties of ethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane?
ethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 268.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-methyl-3-[2-(trifluoromethoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 169201861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).