4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

C18H16F3NO2S — CID 68546366

IUPAC4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESO=C1C2C3CCC(C4CC43)C2C(=O)N1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO2S/c19-18(20,21)25-9-3-1-8(2-4-9)22-16(23)14-10-5-6-11(13-7-12(10)13)15(14)17(22)24/h1-4,10-15H,5-7H2
InChIKeyDZVKGHHSOOHMGK-UHFFFAOYSA-N
MW367.39 g/mol
LogP4.08
Rot. Bonds2

About 4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (PubChem CID 68546366) has the molecular formula C18H16F3NO2S and a molecular weight of 367.39 g/mol. Its IUPAC name is 4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.

Molecular Properties

Compound Name4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
PubChem CID68546366
Molecular FormulaC18H16F3NO2S
Molecular Weight367.39 g/mol
Exact Mass367.09
IUPAC Name4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESO=C1C2C3CCC(C4CC43)C2C(=O)N1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO2S/c19-18(20,21)25-9-3-1-8(2-4-9)22-16(23)14-10-5-6-11(13-7-12(10)13)15(14)17(22)24/h1-4,10-15H,5-7H2
InChIKeyDZVKGHHSOOHMGK-UHFFFAOYSA-N
XLogP4.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The IUPAC name of 4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (CID 68546366) is 4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.
What is the SMILES notation for 4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The canonical SMILES for 4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is O=C1C2C3CCC(C4CC43)C2C(=O)N1c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The InChIKey is DZVKGHHSOOHMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2S/c19-18(20,21)25-9-3-1-8(2-4-9)22-16(23)14-10-5-6-11(13-7-12(10)13)15(14)17(22)24/h1-4,10-15H,5-7H2.
What are the key properties of 4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione has a molecular weight of 367.39 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethylsulfanyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is sourced from PubChem (CID 68546366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).