4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

C17H14F3NO2 — CID 68539704

IUPAC4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESO=C1C2C3CCC(C4CC43)C2C(=O)N1c1cc(F)c(F)cc1F
InChIInChI=1S/C17H14F3NO2/c18-10-4-12(20)13(5-11(10)19)21-16(22)14-6-1-2-7(9-3-8(6)9)15(14)17(21)23/h4-9,14-15H,1-3H2
InChIKeyROROCBJDMWXGKG-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.89
Rot. Bonds1

About 4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (PubChem CID 68539704) has the molecular formula C17H14F3NO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.

Molecular Properties

Compound Name4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
PubChem CID68539704
Molecular FormulaC17H14F3NO2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESO=C1C2C3CCC(C4CC43)C2C(=O)N1c1cc(F)c(F)cc1F
InChIInChI=1S/C17H14F3NO2/c18-10-4-12(20)13(5-11(10)19)21-16(22)14-6-1-2-7(9-3-8(6)9)15(14)17(21)23/h4-9,14-15H,1-3H2
InChIKeyROROCBJDMWXGKG-UHFFFAOYSA-N
XLogP2.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The IUPAC name of 4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (CID 68539704) is 4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.
What is the SMILES notation for 4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The canonical SMILES for 4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is O=C1C2C3CCC(C4CC43)C2C(=O)N1c1cc(F)c(F)cc1F.
What is the InChIKey of 4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The InChIKey is ROROCBJDMWXGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO2/c18-10-4-12(20)13(5-11(10)19)21-16(22)14-6-1-2-7(9-3-8(6)9)15(14)17(21)23/h4-9,14-15H,1-3H2.
What are the key properties of 4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione has a molecular weight of 321.30 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is sourced from PubChem (CID 68539704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).