1-(3-azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one

C11H17F2NO — CID 118459103

IUPAC1-(3-azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one
SMILESCC(C)C(F)(F)C(=O)N1CC2CC(C2)C1
InChIInChI=1S/C11H17F2NO/c1-7(2)11(12,13)10(15)14-5-8-3-9(4-8)6-14/h7-9H,3-6H2,1-2H3
InChIKeyFNIIYSSYRFQQFD-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.15
Rot. Bonds2

About 1-(3-azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one

1-(3-azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one (PubChem CID 118459103) has the molecular formula C11H17F2NO and a molecular weight of 217.26 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one
PubChem CID118459103
Molecular FormulaC11H17F2NO
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name1-(3-azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one
SMILESCC(C)C(F)(F)C(=O)N1CC2CC(C2)C1
InChIInChI=1S/C11H17F2NO/c1-7(2)11(12,13)10(15)14-5-8-3-9(4-8)6-14/h7-9H,3-6H2,1-2H3
InChIKeyFNIIYSSYRFQQFD-UHFFFAOYSA-N
XLogP2.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one?
The IUPAC name of 1-(3-azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one (CID 118459103) is 1-(3-azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one.
What is the SMILES notation for 1-(3-azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one?
The canonical SMILES for 1-(3-azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one is CC(C)C(F)(F)C(=O)N1CC2CC(C2)C1.
What is the InChIKey of 1-(3-azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one?
The InChIKey is FNIIYSSYRFQQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO/c1-7(2)11(12,13)10(15)14-5-8-3-9(4-8)6-14/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(3-azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one?
1-(3-azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one has a molecular weight of 217.26 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azabicyclo[3.1.1]heptan-3-yl)-2,2-difluoro-3-methylbutan-1-one is sourced from PubChem (CID 118459103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).