6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane

C9H12F5NO — CID 118302712

IUPAC6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCC1CC2COCC1N2C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO/c1-5-2-6-3-16-4-7(5)15(6)9(13,14)8(10,11)12/h5-7H,2-4H2,1H3
InChIKeyMVDMKSSWDCETFX-UHFFFAOYSA-N
MW245.19 g/mol
LogP2.25
Rot. Bonds1

About 6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane

6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 118302712) has the molecular formula C9H12F5NO and a molecular weight of 245.19 g/mol. Its IUPAC name is 6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane
PubChem CID118302712
Molecular FormulaC9H12F5NO
Molecular Weight245.19 g/mol
Exact Mass245.08
IUPAC Name6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane
SMILESCC1CC2COCC1N2C(F)(F)C(F)(F)F
InChIInChI=1S/C9H12F5NO/c1-5-2-6-3-16-4-7(5)15(6)9(13,14)8(10,11)12/h5-7H,2-4H2,1H3
InChIKeyMVDMKSSWDCETFX-UHFFFAOYSA-N
XLogP2.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane?
The IUPAC name of 6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane (CID 118302712) is 6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane is CC1CC2COCC1N2C(F)(F)C(F)(F)F.
What is the InChIKey of 6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane?
The InChIKey is MVDMKSSWDCETFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F5NO/c1-5-2-6-3-16-4-7(5)15(6)9(13,14)8(10,11)12/h5-7H,2-4H2,1H3.
What are the key properties of 6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane?
6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 245.19 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-(1,1,2,2,2-pentafluoroethyl)-3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 118302712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).