2,2-difluoro-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one

C8H11F2NO2 — CID 131219154

IUPAC2,2-difluoro-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one
SMILESCC(F)(F)C(=O)N1CC2CC1CO2
InChIInChI=1S/C8H11F2NO2/c1-8(9,10)7(12)11-3-6-2-5(11)4-13-6/h5-6H,2-4H2,1H3
InChIKeyABNKNXRXRWMBRS-UHFFFAOYSA-N
MW191.18 g/mol
LogP0.64
Rot. Bonds1

About 2,2-difluoro-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one

2,2-difluoro-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one (PubChem CID 131219154) has the molecular formula C8H11F2NO2 and a molecular weight of 191.18 g/mol. Its IUPAC name is 2,2-difluoro-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one
PubChem CID131219154
Molecular FormulaC8H11F2NO2
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name2,2-difluoro-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one
SMILESCC(F)(F)C(=O)N1CC2CC1CO2
InChIInChI=1S/C8H11F2NO2/c1-8(9,10)7(12)11-3-6-2-5(11)4-13-6/h5-6H,2-4H2,1H3
InChIKeyABNKNXRXRWMBRS-UHFFFAOYSA-N
XLogP0.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one?
The IUPAC name of 2,2-difluoro-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one (CID 131219154) is 2,2-difluoro-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one.
What is the SMILES notation for 2,2-difluoro-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one?
The canonical SMILES for 2,2-difluoro-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one is CC(F)(F)C(=O)N1CC2CC1CO2.
What is the InChIKey of 2,2-difluoro-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one?
The InChIKey is ABNKNXRXRWMBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO2/c1-8(9,10)7(12)11-3-6-2-5(11)4-13-6/h5-6H,2-4H2,1H3.
What are the key properties of 2,2-difluoro-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one?
2,2-difluoro-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one has a molecular weight of 191.18 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one is sourced from PubChem (CID 131219154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).