8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-one

C9H13F2NO — CID 18352164

IUPAC8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2CC(F)F
InChIInChI=1S/C9H13F2NO/c10-9(11)5-12-6-1-2-7(12)4-8(13)3-6/h6-7,9H,1-5H2
InChIKeyPGKUMPWFISJQIX-UHFFFAOYSA-N
MW189.20 g/mol
LogP1.45
Rot. Bonds2

About 8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-one

8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 18352164) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is 8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID18352164
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2CC(F)F
InChIInChI=1S/C9H13F2NO/c10-9(11)5-12-6-1-2-7(12)4-8(13)3-6/h6-7,9H,1-5H2
InChIKeyPGKUMPWFISJQIX-UHFFFAOYSA-N
XLogP1.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-one (CID 18352164) is 8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2CC(F)F.
What is the InChIKey of 8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is PGKUMPWFISJQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c10-9(11)5-12-6-1-2-7(12)4-8(13)3-6/h6-7,9H,1-5H2.
What are the key properties of 8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-one?
8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 189.20 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 18352164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).