2,2,3,3,3-pentafluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

C11H14F5NOS — CID 90616093

IUPAC2,2,3,3,3-pentafluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESCSC1CC2CCC(C1)N2C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F5NOS/c1-19-8-4-6-2-3-7(5-8)17(6)9(18)10(12,13)11(14,15)16/h6-8H,2-5H2,1H3
InChIKeyITMXCLUOLOJVBO-UHFFFAOYSA-N
MW303.30 g/mol
LogP3.07
Rot. Bonds2

About 2,2,3,3,3-pentafluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

2,2,3,3,3-pentafluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (PubChem CID 90616093) has the molecular formula C11H14F5NOS and a molecular weight of 303.30 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
PubChem CID90616093
Molecular FormulaC11H14F5NOS
Molecular Weight303.30 g/mol
Exact Mass303.07
IUPAC Name2,2,3,3,3-pentafluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESCSC1CC2CCC(C1)N2C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F5NOS/c1-19-8-4-6-2-3-7(5-8)17(6)9(18)10(12,13)11(14,15)16/h6-8H,2-5H2,1H3
InChIKeyITMXCLUOLOJVBO-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The IUPAC name of 2,2,3,3,3-pentafluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (CID 90616093) is 2,2,3,3,3-pentafluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The canonical SMILES for 2,2,3,3,3-pentafluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is CSC1CC2CCC(C1)N2C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The InChIKey is ITMXCLUOLOJVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F5NOS/c1-19-8-4-6-2-3-7(5-8)17(6)9(18)10(12,13)11(14,15)16/h6-8H,2-5H2,1H3.
What are the key properties of 2,2,3,3,3-pentafluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
2,2,3,3,3-pentafluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one has a molecular weight of 303.30 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is sourced from PubChem (CID 90616093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).