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

C19H11BrF3NO2 — CID 16777843

IUPAC6-bromo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(/C=C/c2ccccc2C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C19H11BrF3NO2/c20-12-6-8-17-14(9-12)15(18(25)26)10-13(24-17)7-5-11-3-1-2-4-16(11)19(21,22)23/h1-10H,(H,25,26)/b7-5+
InChIKeyUOWVXESTFWKCNH-FNORWQNLSA-N
MW422.20 g/mol
LogP5.88
Rot. Bonds3

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

6-bromo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid (PubChem CID 16777843) has the molecular formula C19H11BrF3NO2 and a molecular weight of 422.20 g/mol. Its IUPAC name is 6-bromo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
PubChem CID16777843
Molecular FormulaC19H11BrF3NO2
Molecular Weight422.20 g/mol
Exact Mass420.99
IUPAC Name6-bromo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(/C=C/c2ccccc2C(F)(F)F)nc2ccc(Br)cc12
InChIInChI=1S/C19H11BrF3NO2/c20-12-6-8-17-14(9-12)15(18(25)26)10-13(24-17)7-5-11-3-1-2-4-16(11)19(21,22)23/h1-10H,(H,25,26)/b7-5+
InChIKeyUOWVXESTFWKCNH-FNORWQNLSA-N
XLogP5.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.20
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid (CID 16777843) is 6-bromo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid is O=C(O)c1cc(/C=C/c2ccccc2C(F)(F)F)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid?
The InChIKey is UOWVXESTFWKCNH-FNORWQNLSA-N. The full InChI is InChI=1S/C19H11BrF3NO2/c20-12-6-8-17-14(9-12)15(18(25)26)10-13(24-17)7-5-11-3-1-2-4-16(11)19(21,22)23/h1-10H,(H,25,26)/b7-5+.
What are the key properties of 6-bromo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid?
6-bromo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid has a molecular weight of 422.20 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(E)-2-[2-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 16777843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).