2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone

C10H14F3NO3S — CID 90591079

IUPAC2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO3S/c1-18(16,17)8-4-6-2-3-7(5-8)14(6)9(15)10(11,12)13/h6-8H,2-5H2,1H3
InChIKeyOUQHWVWQTGLEPX-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.12
Rot. Bonds1

About 2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone

2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 90591079) has the molecular formula C10H14F3NO3S and a molecular weight of 285.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID90591079
Molecular FormulaC10H14F3NO3S
Molecular Weight285.29 g/mol
Exact Mass285.06
IUPAC Name2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCS(=O)(=O)C1CC2CCC(C1)N2C(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO3S/c1-18(16,17)8-4-6-2-3-7(5-8)14(6)9(15)10(11,12)13/h6-8H,2-5H2,1H3
InChIKeyOUQHWVWQTGLEPX-UHFFFAOYSA-N
XLogP1.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone
CID 63105003
3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 90591134
(2,6-difluorophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591045
(2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129373883
2-cyclopentyl-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90590789
1-(8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone
CID 91805066
[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 129373863
3-methoxy-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 90590991
2-cyclopentylsulfanyl-1-[(1R,5S)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 129373887
[4-(4-fluorophenyl)phenyl]-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590896
N-(1-adamantyl)-3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 90591149
8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one
CID 15252306

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone (CID 90591079) is 2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone is CS(=O)(=O)C1CC2CCC(C1)N2C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is OUQHWVWQTGLEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3S/c1-18(16,17)8-4-6-2-3-7(5-8)14(6)9(15)10(11,12)13/h6-8H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 285.29 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 90591079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).