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

C18H16F3NO2 — CID 68545814

IUPAC4-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESO=C1C2C3CCC(C4CC43)C2C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)8-1-3-9(4-2-8)22-16(23)14-10-5-6-11(13-7-12(10)13)15(14)17(22)24/h1-4,10-15H,5-7H2
InChIKeyXHZYEDBTKZOCBG-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.49
Rot. Bonds1

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

4-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (PubChem CID 68545814) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
PubChem CID68545814
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name4-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESO=C1C2C3CCC(C4CC43)C2C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO2/c19-18(20,21)8-1-3-9(4-2-8)22-16(23)14-10-5-6-11(13-7-12(10)13)15(14)17(22)24/h1-4,10-15H,5-7H2
InChIKeyXHZYEDBTKZOCBG-UHFFFAOYSA-N
XLogP3.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (CID 68545814) is 4-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is O=C1C2C3CCC(C4CC43)C2C(=O)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The InChIKey is XHZYEDBTKZOCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c19-18(20,21)8-1-3-9(4-2-8)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-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
4-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione has a molecular weight of 335.33 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is sourced from PubChem (CID 68545814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).