6-bromo-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C17H9BrF3NO2 — CID 4590739

IUPAC6-bromo-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C17H9BrF3NO2/c18-9-5-6-14-11(7-9)12(16(23)24)8-15(22-14)10-3-1-2-4-13(10)17(19,20)21/h1-8H,(H,23,24)
InChIKeyMAOUYXABJAVXCU-UHFFFAOYSA-N
MW396.16 g/mol
LogP5.38
Rot. Bonds2

About 6-bromo-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

6-bromo-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 4590739) has the molecular formula C17H9BrF3NO2 and a molecular weight of 396.16 g/mol. Its IUPAC name is 6-bromo-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID4590739
Molecular FormulaC17H9BrF3NO2
Molecular Weight396.16 g/mol
Exact Mass394.98
IUPAC Name6-bromo-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C17H9BrF3NO2/c18-9-5-6-14-11(7-9)12(16(23)24)8-15(22-14)10-3-1-2-4-13(10)17(19,20)21/h1-8H,(H,23,24)
InChIKeyMAOUYXABJAVXCU-UHFFFAOYSA-N
XLogP5.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.16
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 4590739) is 6-bromo-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccccc2C(F)(F)F)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is MAOUYXABJAVXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF3NO2/c18-9-5-6-14-11(7-9)12(16(23)24)8-15(22-14)10-3-1-2-4-13(10)17(19,20)21/h1-8H,(H,23,24).
What are the key properties of 6-bromo-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
6-bromo-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 396.16 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 4590739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).