7-bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione

C16H7BrF3NO3 — CID 142429695

IUPAC7-bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
SMILESO=C1C=C(Br)C(=O)c2nc(-c3cccc(OC(F)(F)F)c3)ccc21
InChIInChI=1S/C16H7BrF3NO3/c17-11-7-13(22)10-4-5-12(21-14(10)15(11)23)8-2-1-3-9(6-8)24-16(18,19)20/h1-7H
InChIKeySOZPLXDZFOUYKV-UHFFFAOYSA-N
MW398.13 g/mol
LogP4.30
Rot. Bonds2

About 7-bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione

7-bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione (PubChem CID 142429695) has the molecular formula C16H7BrF3NO3 and a molecular weight of 398.13 g/mol. Its IUPAC name is 7-bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione.

Molecular Properties

Compound Name7-bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
PubChem CID142429695
Molecular FormulaC16H7BrF3NO3
Molecular Weight398.13 g/mol
Exact Mass396.96
IUPAC Name7-bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
SMILESO=C1C=C(Br)C(=O)c2nc(-c3cccc(OC(F)(F)F)c3)ccc21
InChIInChI=1S/C16H7BrF3NO3/c17-11-7-13(22)10-4-5-12(21-14(10)15(11)23)8-2-1-3-9(6-8)24-16(18,19)20/h1-7H
InChIKeySOZPLXDZFOUYKV-UHFFFAOYSA-N
XLogP4.30
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.13
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

(4-Fluoro-3-methoxyphenyl)-(6-phenyl-2-pyridinyl)methanone
CID 134134826
7-Amino-2-[4-(difluoromethoxy)phenyl]quinoline-5,8-dione
CID 147382735
7-(4-Fluorophenoxy)-2-methylquinoline-5,8-dione
CID 163360806
1-[2-Methyl-4-phenyl-6-(trifluoromethoxy)quinolin-3-yl]ethanone
CID 830053
2-Methoxy-4-phenyl-5,8-quinolinedione
CID 132276245
2-(3-Methoxyphenyl)-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 57883166
2-(3-Methoxyphenyl)-6,6-dimethyl-7,8-dihydroquinolin-5-one
CID 57883225
2-(3-methoxyphenyl)-7,8-dihydro-6H-quinolin-5-one
CID 69289279
2-Methyl-7-[4-(trifluoromethyl)phenoxy]quinoline-5,8-dione
CID 163360811
1-(6-(2-(Trifluoromethoxy)phenyl)pyridin-2-yl)ethanone
CID 58774793
2-[4-Bromo-3-(trifluoromethoxy)phenyl]-6-fluoropyridine-3-carboxamide
CID 67515088
(4-Methoxyphenyl)[6-(trifluoromethyl)pyridin-2-yl]methanone
CID 86197789

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione?
The IUPAC name of 7-bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione (CID 142429695) is 7-bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione.
What is the SMILES notation for 7-bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione?
The canonical SMILES for 7-bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione is O=C1C=C(Br)C(=O)c2nc(-c3cccc(OC(F)(F)F)c3)ccc21.
What is the InChIKey of 7-bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione?
The InChIKey is SOZPLXDZFOUYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7BrF3NO3/c17-11-7-13(22)10-4-5-12(21-14(10)15(11)23)8-2-1-3-9(6-8)24-16(18,19)20/h1-7H.
What are the key properties of 7-bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione?
7-bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione has a molecular weight of 398.13 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione is sourced from PubChem (CID 142429695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).