2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide

C12H19F3N2OS — CID 103809180

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide
SMILESO=C(CC1CC2CCC(C1)N2)NCCSC(F)(F)F
InChIInChI=1S/C12H19F3N2OS/c13-12(14,15)19-4-3-16-11(18)7-8-5-9-1-2-10(6-8)17-9/h8-10,17H,1-7H2,(H,16,18)
InChIKeyRJIFSOYPQKYKCB-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.28
Rot. Bonds5

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide (PubChem CID 103809180) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide
PubChem CID103809180
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide
SMILESO=C(CC1CC2CCC(C1)N2)NCCSC(F)(F)F
InChIInChI=1S/C12H19F3N2OS/c13-12(14,15)19-4-3-16-11(18)7-8-5-9-1-2-10(6-8)17-9/h8-10,17H,1-7H2,(H,16,18)
InChIKeyRJIFSOYPQKYKCB-UHFFFAOYSA-N
XLogP2.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide (CID 103809180) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide is O=C(CC1CC2CCC(C1)N2)NCCSC(F)(F)F.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide?
The InChIKey is RJIFSOYPQKYKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c13-12(14,15)19-4-3-16-11(18)7-8-5-9-1-2-10(6-8)17-9/h8-10,17H,1-7H2,(H,16,18).
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide has a molecular weight of 296.36 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 103809180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).