7-(2,2-difluoroethyl)-9-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonane

C12H21F2NO — CID 153474577

IUPAC7-(2,2-difluoroethyl)-9-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonane
SMILESCC(C)C1C2COCC1CN(CC(F)F)C2
InChIInChI=1S/C12H21F2NO/c1-8(2)12-9-3-15(5-11(13)14)4-10(12)7-16-6-9/h8-12H,3-7H2,1-2H3
InChIKeyNGCPDWLXAYISFD-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.10
Rot. Bonds3

About 7-(2,2-difluoroethyl)-9-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonane

7-(2,2-difluoroethyl)-9-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonane (PubChem CID 153474577) has the molecular formula C12H21F2NO and a molecular weight of 233.30 g/mol. Its IUPAC name is 7-(2,2-difluoroethyl)-9-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name7-(2,2-difluoroethyl)-9-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonane
PubChem CID153474577
Molecular FormulaC12H21F2NO
Molecular Weight233.30 g/mol
Exact Mass233.16
IUPAC Name7-(2,2-difluoroethyl)-9-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonane
SMILESCC(C)C1C2COCC1CN(CC(F)F)C2
InChIInChI=1S/C12H21F2NO/c1-8(2)12-9-3-15(5-11(13)14)4-10(12)7-16-6-9/h8-12H,3-7H2,1-2H3
InChIKeyNGCPDWLXAYISFD-UHFFFAOYSA-N
XLogP2.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoroethyl)-9-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonane?
The IUPAC name of 7-(2,2-difluoroethyl)-9-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonane (CID 153474577) is 7-(2,2-difluoroethyl)-9-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 7-(2,2-difluoroethyl)-9-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonane?
The canonical SMILES for 7-(2,2-difluoroethyl)-9-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonane is CC(C)C1C2COCC1CN(CC(F)F)C2.
What is the InChIKey of 7-(2,2-difluoroethyl)-9-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonane?
The InChIKey is NGCPDWLXAYISFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO/c1-8(2)12-9-3-15(5-11(13)14)4-10(12)7-16-6-9/h8-12H,3-7H2,1-2H3.
What are the key properties of 7-(2,2-difluoroethyl)-9-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonane?
7-(2,2-difluoroethyl)-9-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonane has a molecular weight of 233.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluoroethyl)-9-propan-2-yl-3-oxa-7-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 153474577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).