5-bromo-8-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one

C12H9BrF3NO2 — CID 63744053

IUPAC5-bromo-8-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one
SMILESCOc1ccc(Br)c2c(=O)c(C)c(C(F)(F)F)[nH]c12
InChIInChI=1S/C12H9BrF3NO2/c1-5-10(18)8-6(13)3-4-7(19-2)9(8)17-11(5)12(14,15)16/h3-4H,1-2H3,(H,17,18)
InChIKeyNBMLWUFHZYKUDB-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.63
Rot. Bonds1

About 5-bromo-8-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one

5-bromo-8-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one (PubChem CID 63744053) has the molecular formula C12H9BrF3NO2 and a molecular weight of 336.11 g/mol. Its IUPAC name is 5-bromo-8-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name5-bromo-8-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one
PubChem CID63744053
Molecular FormulaC12H9BrF3NO2
Molecular Weight336.11 g/mol
Exact Mass334.98
IUPAC Name5-bromo-8-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one
SMILESCOc1ccc(Br)c2c(=O)c(C)c(C(F)(F)F)[nH]c12
InChIInChI=1S/C12H9BrF3NO2/c1-5-10(18)8-6(13)3-4-7(19-2)9(8)17-11(5)12(14,15)16/h3-4H,1-2H3,(H,17,18)
InChIKeyNBMLWUFHZYKUDB-UHFFFAOYSA-N
XLogP3.63
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one?
The IUPAC name of 5-bromo-8-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one (CID 63744053) is 5-bromo-8-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one.
What is the SMILES notation for 5-bromo-8-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one?
The canonical SMILES for 5-bromo-8-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one is COc1ccc(Br)c2c(=O)c(C)c(C(F)(F)F)[nH]c12.
What is the InChIKey of 5-bromo-8-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one?
The InChIKey is NBMLWUFHZYKUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2/c1-5-10(18)8-6(13)3-4-7(19-2)9(8)17-11(5)12(14,15)16/h3-4H,1-2H3,(H,17,18).
What are the key properties of 5-bromo-8-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one?
5-bromo-8-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one has a molecular weight of 336.11 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-methoxy-3-methyl-2-(trifluoromethyl)-1H-quinolin-4-one is sourced from PubChem (CID 63744053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).