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

C19H12F3NO2 — CID 3340694

IUPAC2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(C=Cc2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIInChI=1S/C19H12F3NO2/c20-19(21,22)13-8-5-12(6-9-13)7-10-14-11-16(18(24)25)15-3-1-2-4-17(15)23-14/h1-11H,(H,24,25)
InChIKeyJCRASQJMMYWKLI-UHFFFAOYSA-N
MW343.30 g/mol
LogP5.12
Rot. Bonds3

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

2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid (PubChem CID 3340694) has the molecular formula C19H12F3NO2 and a molecular weight of 343.30 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
PubChem CID3340694
Molecular FormulaC19H12F3NO2
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC Name2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(C=Cc2ccc(C(F)(F)F)cc2)nc2ccccc12
InChIInChI=1S/C19H12F3NO2/c20-19(21,22)13-8-5-12(6-9-13)7-10-14-11-16(18(24)25)15-3-1-2-4-17(15)23-14/h1-11H,(H,24,25)
InChIKeyJCRASQJMMYWKLI-UHFFFAOYSA-N
XLogP5.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.30
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid (CID 3340694) is 2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid is O=C(O)c1cc(C=Cc2ccc(C(F)(F)F)cc2)nc2ccccc12.
What is the InChIKey of 2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid?
The InChIKey is JCRASQJMMYWKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO2/c20-19(21,22)13-8-5-12(6-9-13)7-10-14-11-16(18(24)25)15-3-1-2-4-17(15)23-14/h1-11H,(H,24,25).
What are the key properties of 2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid?
2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid has a molecular weight of 343.30 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 3340694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).