(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C17H13BrF3NO3 — CID 68542614

IUPAC(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESO=C1C[C@@H]2CC[C@H]1[C@@H]1C(=O)N(c3ccc(Br)c(C(F)(F)F)c3)C(=O)[C@H]21
InChIInChI=1S/C17H13BrF3NO3/c18-11-4-2-8(6-10(11)17(19,20)21)22-15(24)13-7-1-3-9(12(23)5-7)14(13)16(22)25/h2,4,6-7,9,13-14H,1,3,5H2/t7-,9+,13+,14-/m0/s1
InChIKeyCHTWZXLFZQBQJY-JJTDGREXSA-N
MW416.19 g/mol
LogP3.57
Rot. Bonds1

About (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 68542614) has the molecular formula C17H13BrF3NO3 and a molecular weight of 416.19 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID68542614
Molecular FormulaC17H13BrF3NO3
Molecular Weight416.19 g/mol
Exact Mass415.00
IUPAC Name(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESO=C1C[C@@H]2CC[C@H]1[C@@H]1C(=O)N(c3ccc(Br)c(C(F)(F)F)c3)C(=O)[C@H]21
InChIInChI=1S/C17H13BrF3NO3/c18-11-4-2-8(6-10(11)17(19,20)21)22-15(24)13-7-1-3-9(12(23)5-7)14(13)16(22)25/h2,4,6-7,9,13-14H,1,3,5H2/t7-,9+,13+,14-/m0/s1
InChIKeyCHTWZXLFZQBQJY-JJTDGREXSA-N
XLogP3.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 53.57
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 (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 68542614) is (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is O=C1C[C@@H]2CC[C@H]1[C@@H]1C(=O)N(c3ccc(Br)c(C(F)(F)F)c3)C(=O)[C@H]21.
What is the InChIKey of (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is CHTWZXLFZQBQJY-JJTDGREXSA-N. The full InChI is InChI=1S/C17H13BrF3NO3/c18-11-4-2-8(6-10(11)17(19,20)21)22-15(24)13-7-1-3-9(12(23)5-7)14(13)16(22)25/h2,4,6-7,9,13-14H,1,3,5H2/t7-,9+,13+,14-/m0/s1.
What are the key properties of (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 416.19 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 68542614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).