4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H11BrF3NO2 — CID 22014834

IUPAC4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C16H11BrF3NO2/c17-11-4-3-9(6-10(11)16(18,19)20)21-14(22)12-7-1-2-8(5-7)13(12)15(21)23/h1-4,6-8,12-13H,5H2
InChIKeyRVEYONYTXWBBNX-UHFFFAOYSA-N
MW386.17 g/mol
LogP3.78
Rot. Bonds1

About 4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 22014834) has the molecular formula C16H11BrF3NO2 and a molecular weight of 386.17 g/mol. Its IUPAC name is 4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID22014834
Molecular FormulaC16H11BrF3NO2
Molecular Weight386.17 g/mol
Exact Mass384.99
IUPAC Name4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C16H11BrF3NO2/c17-11-4-3-9(6-10(11)16(18,19)20)21-14(22)12-7-1-2-8(5-7)13(12)15(21)23/h1-4,6-8,12-13H,5H2
InChIKeyRVEYONYTXWBBNX-UHFFFAOYSA-N
XLogP3.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.17
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,7R)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23376421
(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68542614
(1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 68541722
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273
(1R,2S,6S,7R)-4-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98118776
4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3857832
(1R,2S,6R,7S)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7120920
4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3242877
(1R,2R,6R,7R)-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124723966
4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 91653720
(1R,2R,6S,7R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309432

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 22014834) is 4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RVEYONYTXWBBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3NO2/c17-11-4-3-9(6-10(11)16(18,19)20)21-14(22)12-7-1-2-8(5-7)13(12)15(21)23/h1-4,6-8,12-13H,5H2.
What are the key properties of 4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 386.17 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 22014834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).