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

C17H9ClF3NO2 — CID 5041285

IUPAC6-chloro-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C17H9ClF3NO2/c18-11-5-6-14-12(7-11)13(16(23)24)8-15(22-14)9-1-3-10(4-2-9)17(19,20)21/h1-8H,(H,23,24)
InChIKeyDLJABFIFJHENJO-UHFFFAOYSA-N
MW351.71 g/mol
LogP5.27
Rot. Bonds2

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

6-chloro-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 5041285) has the molecular formula C17H9ClF3NO2 and a molecular weight of 351.71 g/mol. Its IUPAC name is 6-chloro-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID5041285
Molecular FormulaC17H9ClF3NO2
Molecular Weight351.71 g/mol
Exact Mass351.03
IUPAC Name6-chloro-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccc(Cl)cc12
InChIInChI=1S/C17H9ClF3NO2/c18-11-5-6-14-12(7-11)13(16(23)24)8-15(22-14)9-1-3-10(4-2-9)17(19,20)21/h1-8H,(H,23,24)
InChIKeyDLJABFIFJHENJO-UHFFFAOYSA-N
XLogP5.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.71
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-chloro-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 5041285) is 6-chloro-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is O=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is DLJABFIFJHENJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3NO2/c18-11-5-6-14-12(7-11)13(16(23)24)8-15(22-14)9-1-3-10(4-2-9)17(19,20)21/h1-8H,(H,23,24).
What are the key properties of 6-chloro-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
6-chloro-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 351.71 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 5041285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).