8-(1,1-difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane

C12H21F2NO2S — CID 58414490

IUPAC8-(1,1-difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane
SMILESCC(C)C1CC2CCC(C1)N2S(=O)(=O)C(C)(F)F
InChIInChI=1S/C12H21F2NO2S/c1-8(2)9-6-10-4-5-11(7-9)15(10)18(16,17)12(3,13)14/h8-11H,4-7H2,1-3H3
InChIKeyZYEOYZBWCCBCMC-UHFFFAOYSA-N
MW281.37 g/mol
LogP2.83
Rot. Bonds3

About 8-(1,1-difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane

8-(1,1-difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane (PubChem CID 58414490) has the molecular formula C12H21F2NO2S and a molecular weight of 281.37 g/mol. Its IUPAC name is 8-(1,1-difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(1,1-difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane
PubChem CID58414490
Molecular FormulaC12H21F2NO2S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Name8-(1,1-difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane
SMILESCC(C)C1CC2CCC(C1)N2S(=O)(=O)C(C)(F)F
InChIInChI=1S/C12H21F2NO2S/c1-8(2)9-6-10-4-5-11(7-9)15(10)18(16,17)12(3,13)14/h8-11H,4-7H2,1-3H3
InChIKeyZYEOYZBWCCBCMC-UHFFFAOYSA-N
XLogP2.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Methyl-8-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]octane
CID 117730413
(4aS)-8-ethyl-2-(trifluoromethylsulfonyl)-1,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[c]pyridine
CID 143346841
2'-Methyl-8-(trifluoromethylsulfonyl)spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclopropane]
CID 162557113
4-Pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine
CID 162594224
(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)methanesulfonyl fluoride
CID 171937362
(1R,5S)-8-methylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane
CID 58395041
(1S,5S)-8-cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane
CID 58414475
3-Methyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 58959836
(1S,5S)-8-cyclopropylsulfonyl-3-methyl-8-azabicyclo[3.2.1]octane
CID 68240185
8-Methylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane
CID 76775647
8-Cyclopropylsulfonyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane
CID 76779547
(1R,5S)-3-methyl-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 89616551

Frequently Asked Questions

What is the IUPAC name of 8-(1,1-difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(1,1-difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane (CID 58414490) is 8-(1,1-difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(1,1-difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(1,1-difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane is CC(C)C1CC2CCC(C1)N2S(=O)(=O)C(C)(F)F.
What is the InChIKey of 8-(1,1-difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane?
The InChIKey is ZYEOYZBWCCBCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2S/c1-8(2)9-6-10-4-5-11(7-9)15(10)18(16,17)12(3,13)14/h8-11H,4-7H2,1-3H3.
What are the key properties of 8-(1,1-difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane?
8-(1,1-difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane has a molecular weight of 281.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,1-difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 58414490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).