(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H13BrF3NO2 — CID 68545056

IUPAC(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(Br)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C17H13BrF3NO2/c1-7-4-8-5-10(7)14-13(8)15(23)22(16(14)24)9-2-3-12(18)11(6-9)17(19,20)21/h2-4,6,8,10,13-14H,5H2,1H3/t8-,10-,13-,14+/m1/s1
InChIKeyOTHKTLYQZKFZQM-NKBRHBOISA-N
MW400.19 g/mol
LogP4.17
Rot. Bonds1

About (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 68545056) has the molecular formula C17H13BrF3NO2 and a molecular weight of 400.19 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID68545056
Molecular FormulaC17H13BrF3NO2
Molecular Weight400.19 g/mol
Exact Mass399.01
IUPAC Name(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(Br)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C17H13BrF3NO2/c1-7-4-8-5-10(7)14-13(8)15(23)22(16(14)24)9-2-3-12(18)11(6-9)17(19,20)21/h2-4,6,8,10,13-14H,5H2,1H3/t8-,10-,13-,14+/m1/s1
InChIKeyOTHKTLYQZKFZQM-NKBRHBOISA-N
XLogP4.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.19
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 68545056) is (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1=C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(Br)c(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OTHKTLYQZKFZQM-NKBRHBOISA-N. The full InChI is InChI=1S/C17H13BrF3NO2/c1-7-4-8-5-10(7)14-13(8)15(23)22(16(14)24)9-2-3-12(18)11(6-9)17(19,20)21/h2-4,6,8,10,13-14H,5H2,1H3/t8-,10-,13-,14+/m1/s1.
What are the key properties of (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 400.19 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 68545056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).