4-bromo-7-methoxy-2-(trifluoromethyl)quinoline-3-carboxylic acid

C12H7BrF3NO3 — CID 10991705

IUPAC4-bromo-7-methoxy-2-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCOc1ccc2c(Br)c(C(=O)O)c(C(F)(F)F)nc2c1
InChIInChI=1S/C12H7BrF3NO3/c1-20-5-2-3-6-7(4-5)17-10(12(14,15)16)8(9(6)13)11(18)19/h2-4H,1H3,(H,18,19)
InChIKeyCGSCNKOBIWIQEX-UHFFFAOYSA-N
MW350.09 g/mol
LogP3.72
Rot. Bonds2

About 4-bromo-7-methoxy-2-(trifluoromethyl)quinoline-3-carboxylic acid

4-bromo-7-methoxy-2-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 10991705) has the molecular formula C12H7BrF3NO3 and a molecular weight of 350.09 g/mol. Its IUPAC name is 4-bromo-7-methoxy-2-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-7-methoxy-2-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID10991705
Molecular FormulaC12H7BrF3NO3
Molecular Weight350.09 g/mol
Exact Mass348.96
IUPAC Name4-bromo-7-methoxy-2-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCOc1ccc2c(Br)c(C(=O)O)c(C(F)(F)F)nc2c1
InChIInChI=1S/C12H7BrF3NO3/c1-20-5-2-3-6-7(4-5)17-10(12(14,15)16)8(9(6)13)11(18)19/h2-4H,1H3,(H,18,19)
InChIKeyCGSCNKOBIWIQEX-UHFFFAOYSA-N
XLogP3.72
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.09
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-methoxy-2-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 4-bromo-7-methoxy-2-(trifluoromethyl)quinoline-3-carboxylic acid (CID 10991705) is 4-bromo-7-methoxy-2-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-bromo-7-methoxy-2-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 4-bromo-7-methoxy-2-(trifluoromethyl)quinoline-3-carboxylic acid is COc1ccc2c(Br)c(C(=O)O)c(C(F)(F)F)nc2c1.
What is the InChIKey of 4-bromo-7-methoxy-2-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is CGSCNKOBIWIQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3NO3/c1-20-5-2-3-6-7(4-5)17-10(12(14,15)16)8(9(6)13)11(18)19/h2-4H,1H3,(H,18,19).
What are the key properties of 4-bromo-7-methoxy-2-(trifluoromethyl)quinoline-3-carboxylic acid?
4-bromo-7-methoxy-2-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 350.09 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-methoxy-2-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 10991705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).