3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

C9H14F3IN2O2S — CID 129269396

IUPAC3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESO=S(=O)(CCC(F)(F)F)N1C2CCC1CN(I)C2
InChIInChI=1S/C9H14F3IN2O2S/c10-9(11,12)3-4-18(16,17)15-7-1-2-8(15)6-14(13)5-7/h7-8H,1-6H2
InChIKeyNTZLYSIOYOJLQJ-UHFFFAOYSA-N
MW398.19 g/mol
LogP1.77
Rot. Bonds3

About 3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane

3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 129269396) has the molecular formula C9H14F3IN2O2S and a molecular weight of 398.19 g/mol. Its IUPAC name is 3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID129269396
Molecular FormulaC9H14F3IN2O2S
Molecular Weight398.19 g/mol
Exact Mass397.98
IUPAC Name3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
SMILESO=S(=O)(CCC(F)(F)F)N1C2CCC1CN(I)C2
InChIInChI=1S/C9H14F3IN2O2S/c10-9(11,12)3-4-18(16,17)15-7-1-2-8(15)6-14(13)5-7/h7-8H,1-6H2
InChIKeyNTZLYSIOYOJLQJ-UHFFFAOYSA-N
XLogP1.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.19
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane with MolForge

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

Launch Full Analysis

Related Compounds

3,8-Bis(trifluoro-methanesulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 101880950
3-Methyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 129269529
3-Tert-butyl-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 137444407
3-Ethyl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 137444481
8-(2,2,2-Trifluoroethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 139490346
3-Propan-2-yl-8-(4,4,4-trifluorobutylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 140929200
Ethane;8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 145332396
(5R)-2-[(3R)-1-chloro-5,5-difluoropiperidin-3-yl]-5-methyl-1,2-thiazolidine 1,1-dioxide
CID 171523928
(1S,5R)-3,8-bis(trifluoromethylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 102368995
8-(3,3,3-Trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 145332397
8-Ethylsulfonyl-3-methyl-3,8-diazabicyclo[3.2.1]octane
CID 67568504
8-Ethylsulfonyl-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 70206365

Frequently Asked Questions

What is the IUPAC name of 3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane (CID 129269396) is 3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is O=S(=O)(CCC(F)(F)F)N1C2CCC1CN(I)C2.
What is the InChIKey of 3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is NTZLYSIOYOJLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3IN2O2S/c10-9(11,12)3-4-18(16,17)15-7-1-2-8(15)6-14(13)5-7/h7-8H,1-6H2.
What are the key properties of 3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane?
3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 398.19 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-8-(3,3,3-trifluoropropylsulfonyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 129269396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).