2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid

C17H9BrF3NO3 — CID 5275522

IUPAC2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C17H9BrF3NO3/c18-10-3-1-9(2-4-10)15-8-13(16(23)24)12-7-11(25-17(19,20)21)5-6-14(12)22-15/h1-8H,(H,23,24)
InChIKeyBWQDDNKERUHLMM-UHFFFAOYSA-N
MW412.16 g/mol
LogP5.26
Rot. Bonds3

About 2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid

2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid (PubChem CID 5275522) has the molecular formula C17H9BrF3NO3 and a molecular weight of 412.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
PubChem CID5275522
Molecular FormulaC17H9BrF3NO3
Molecular Weight412.16 g/mol
Exact Mass410.97
IUPAC Name2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C17H9BrF3NO3/c18-10-3-1-9(2-4-10)15-8-13(16(23)24)12-7-11(25-17(19,20)21)5-6-14(12)22-15/h1-8H,(H,23,24)
InChIKeyBWQDDNKERUHLMM-UHFFFAOYSA-N
XLogP5.26
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.16
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid?
The IUPAC name of 2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid (CID 5275522) is 2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(OC(F)(F)F)cc12.
What is the InChIKey of 2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid?
The InChIKey is BWQDDNKERUHLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF3NO3/c18-10-3-1-9(2-4-10)15-8-13(16(23)24)12-7-11(25-17(19,20)21)5-6-14(12)22-15/h1-8H,(H,23,24).
What are the key properties of 2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid?
2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid has a molecular weight of 412.16 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid is sourced from PubChem (CID 5275522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).