9,9-difluoro-7-propan-2-yl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide

C10H17F2NO2S — CID 176797327

IUPAC9,9-difluoro-7-propan-2-yl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide
SMILESCC(C)N1CC2CS(=O)(=O)CC(C1)C2(F)F
InChIInChI=1S/C10H17F2NO2S/c1-7(2)13-3-8-5-16(14,15)6-9(4-13)10(8,11)12/h7-9H,3-6H2,1-2H3
InChIKeyAPMLUTCPZTYTBY-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.01
Rot. Bonds1

About 9,9-difluoro-7-propan-2-yl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide

9,9-difluoro-7-propan-2-yl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide (PubChem CID 176797327) has the molecular formula C10H17F2NO2S and a molecular weight of 253.31 g/mol. Its IUPAC name is 9,9-difluoro-7-propan-2-yl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide.

Molecular Properties

Compound Name9,9-difluoro-7-propan-2-yl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide
PubChem CID176797327
Molecular FormulaC10H17F2NO2S
Molecular Weight253.31 g/mol
Exact Mass253.09
IUPAC Name9,9-difluoro-7-propan-2-yl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide
SMILESCC(C)N1CC2CS(=O)(=O)CC(C1)C2(F)F
InChIInChI=1S/C10H17F2NO2S/c1-7(2)13-3-8-5-16(14,15)6-9(4-13)10(8,11)12/h7-9H,3-6H2,1-2H3
InChIKeyAPMLUTCPZTYTBY-UHFFFAOYSA-N
XLogP1.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-7-propan-2-yl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide?
The IUPAC name of 9,9-difluoro-7-propan-2-yl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide (CID 176797327) is 9,9-difluoro-7-propan-2-yl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide.
What is the SMILES notation for 9,9-difluoro-7-propan-2-yl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide?
The canonical SMILES for 9,9-difluoro-7-propan-2-yl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide is CC(C)N1CC2CS(=O)(=O)CC(C1)C2(F)F.
What is the InChIKey of 9,9-difluoro-7-propan-2-yl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide?
The InChIKey is APMLUTCPZTYTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2S/c1-7(2)13-3-8-5-16(14,15)6-9(4-13)10(8,11)12/h7-9H,3-6H2,1-2H3.
What are the key properties of 9,9-difluoro-7-propan-2-yl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide?
9,9-difluoro-7-propan-2-yl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide has a molecular weight of 253.31 g/mol, XLogP of 1.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluoro-7-propan-2-yl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide is sourced from PubChem (CID 176797327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).