4,4,4-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one

C12H18F3NO3S — CID 90591034

IUPAC4,4,4-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C12H18F3NO3S/c1-20(18,19)10-6-8-2-3-9(7-10)16(8)11(17)4-5-12(13,14)15/h8-10H,2-7H2,1H3
InChIKeyQHEDVHBNBDXHFG-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.90
Rot. Bonds3

About 4,4,4-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one

4,4,4-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one (PubChem CID 90591034) has the molecular formula C12H18F3NO3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one
PubChem CID90591034
Molecular FormulaC12H18F3NO3S
Molecular Weight313.34 g/mol
Exact Mass313.10
IUPAC Name4,4,4-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)CCC(F)(F)F
InChIInChI=1S/C12H18F3NO3S/c1-20(18,19)10-6-8-2-3-9(7-10)16(8)11(17)4-5-12(13,14)15/h8-10H,2-7H2,1H3
InChIKeyQHEDVHBNBDXHFG-UHFFFAOYSA-N
XLogP1.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one (CID 90591034) is 4,4,4-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one is CS(=O)(=O)C1CC2CCC(C1)N2C(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one?
The InChIKey is QHEDVHBNBDXHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3S/c1-20(18,19)10-6-8-2-3-9(7-10)16(8)11(17)4-5-12(13,14)15/h8-10H,2-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one?
4,4,4-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one has a molecular weight of 313.34 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one is sourced from PubChem (CID 90591034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).