5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one

C9H14FNO — CID 171846402

IUPAC5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one
SMILESCC(C)N1CC2(F)CC(C2)C1=O
InChIInChI=1S/C9H14FNO/c1-6(2)11-5-9(10)3-7(4-9)8(11)12/h6-7H,3-5H2,1-2H3
InChIKeyKGYNFMVSOUHKPB-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.36
Rot. Bonds1

About 5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one

5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one (PubChem CID 171846402) has the molecular formula C9H14FNO and a molecular weight of 171.22 g/mol. Its IUPAC name is 5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one
PubChem CID171846402
Molecular FormulaC9H14FNO
Molecular Weight171.22 g/mol
Exact Mass171.11
IUPAC Name5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one
SMILESCC(C)N1CC2(F)CC(C2)C1=O
InChIInChI=1S/C9H14FNO/c1-6(2)11-5-9(10)3-7(4-9)8(11)12/h6-7H,3-5H2,1-2H3
InChIKeyKGYNFMVSOUHKPB-UHFFFAOYSA-N
XLogP1.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one (CID 171846402) is 5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one is CC(C)N1CC2(F)CC(C2)C1=O.
What is the InChIKey of 5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one?
The InChIKey is KGYNFMVSOUHKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO/c1-6(2)11-5-9(10)3-7(4-9)8(11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of 5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one?
5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one has a molecular weight of 171.22 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-propan-2-yl-3-azabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 171846402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).