3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol

C12H21F3N2O3S — CID 131661072

IUPAC3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol
SMILESCC(C)N1CC2CN(S(C)(=O)=O)CC(C1)C2(O)C(F)(F)F
InChIInChI=1S/C12H21F3N2O3S/c1-8(2)16-4-9-6-17(21(3,19)20)7-10(5-16)11(9,18)12(13,14)15/h8-10,18H,4-7H2,1-3H3
InChIKeyDIMOQGWJIDIKKO-UHFFFAOYSA-N
MW330.37 g/mol
LogP0.51
Rot. Bonds2

About 3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol

3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol (PubChem CID 131661072) has the molecular formula C12H21F3N2O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol
PubChem CID131661072
Molecular FormulaC12H21F3N2O3S
Molecular Weight330.37 g/mol
Exact Mass330.12
IUPAC Name3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol
SMILESCC(C)N1CC2CN(S(C)(=O)=O)CC(C1)C2(O)C(F)(F)F
InChIInChI=1S/C12H21F3N2O3S/c1-8(2)16-4-9-6-17(21(3,19)20)7-10(5-16)11(9,18)12(13,14)15/h8-10,18H,4-7H2,1-3H3
InChIKeyDIMOQGWJIDIKKO-UHFFFAOYSA-N
XLogP0.51
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of 3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol (CID 131661072) is 3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for 3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for 3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol is CC(C)N1CC2CN(S(C)(=O)=O)CC(C1)C2(O)C(F)(F)F.
What is the InChIKey of 3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol?
The InChIKey is DIMOQGWJIDIKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3S/c1-8(2)16-4-9-6-17(21(3,19)20)7-10(5-16)11(9,18)12(13,14)15/h8-10,18H,4-7H2,1-3H3.
What are the key properties of 3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol?
3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol has a molecular weight of 330.37 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-7-propan-2-yl-9-(trifluoromethyl)-3,7-diazabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 131661072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).