6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid

C13H9BrF3NO2 — CID 160910807

IUPAC6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCc1c(C(F)(F)F)nc2ccc(Br)cc2c1C(=O)O
InChIInChI=1S/C13H9BrF3NO2/c1-2-7-10(12(19)20)8-5-6(14)3-4-9(8)18-11(7)13(15,16)17/h3-5H,2H2,1H3,(H,19,20)
InChIKeySQTDRSJLUSJCAY-UHFFFAOYSA-N
MW348.12 g/mol
LogP4.28
Rot. Bonds2

About 6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid

6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid (PubChem CID 160910807) has the molecular formula C13H9BrF3NO2 and a molecular weight of 348.12 g/mol. Its IUPAC name is 6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid
PubChem CID160910807
Molecular FormulaC13H9BrF3NO2
Molecular Weight348.12 g/mol
Exact Mass346.98
IUPAC Name6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCc1c(C(F)(F)F)nc2ccc(Br)cc2c1C(=O)O
InChIInChI=1S/C13H9BrF3NO2/c1-2-7-10(12(19)20)8-5-6(14)3-4-9(8)18-11(7)13(15,16)17/h3-5H,2H2,1H3,(H,19,20)
InChIKeySQTDRSJLUSJCAY-UHFFFAOYSA-N
XLogP4.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-3-ethyl-2-methylquinoline-4-carboxylic acid
CID 21061136
6-bromo-3-methyl-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 159151175
6-bromo-2,3-dimethylquinoline-4-carboxylic acid
CID 43829324
7-bromo-1-ethylnaphthalene-2-carboxylic acid
CID 115057709
6-bromo-3-methyl-2-[3-methyl-2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 152718657
ethyl 2-[6-bromo-2-(trifluoromethyl)quinolin-3-yl]acetate
CID 177016242
6-bromo-3,4-diethyl-2-methylquinoline
CID 125452623
(2R)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-fluoro-2-phenylpropanoic acid
CID 162679816
3-ethyl-7-fluoro-2-phenylquinoline-4-carboxylic acid
CID 43823131
6-bromo-3-ethyl-2-methylquinoline-4-thiolate
CID 7362102
2-bromo-3-(trifluoromethyl)quinoxaline-6-carboxylic acid
CID 22341067
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(trifluoromethyl)benzoic acid
CID 118948481

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid (CID 160910807) is 6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid is CCc1c(C(F)(F)F)nc2ccc(Br)cc2c1C(=O)O.
What is the InChIKey of 6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid?
The InChIKey is SQTDRSJLUSJCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO2/c1-2-7-10(12(19)20)8-5-6(14)3-4-9(8)18-11(7)13(15,16)17/h3-5H,2H2,1H3,(H,19,20).
What are the key properties of 6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid?
6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid has a molecular weight of 348.12 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-2-(trifluoromethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 160910807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).