5-chloro-8-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid

C12H7ClF3NO2 — CID 16779843

IUPAC5-chloro-8-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCc1ccc(Cl)c2c(C(F)(F)F)c(C(=O)O)cnc12
InChIInChI=1S/C12H7ClF3NO2/c1-5-2-3-7(13)8-9(12(14,15)16)6(11(18)19)4-17-10(5)8/h2-4H,1H3,(H,18,19)
InChIKeyPPFDLFFJVWWEBE-UHFFFAOYSA-N
MW289.64 g/mol
LogP3.91
Rot. Bonds1

About 5-chloro-8-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid

5-chloro-8-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 16779843) has the molecular formula C12H7ClF3NO2 and a molecular weight of 289.64 g/mol. Its IUPAC name is 5-chloro-8-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-8-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID16779843
Molecular FormulaC12H7ClF3NO2
Molecular Weight289.64 g/mol
Exact Mass289.01
IUPAC Name5-chloro-8-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCc1ccc(Cl)c2c(C(F)(F)F)c(C(=O)O)cnc12
InChIInChI=1S/C12H7ClF3NO2/c1-5-2-3-7(13)8-9(12(14,15)16)6(11(18)19)4-17-10(5)8/h2-4H,1H3,(H,18,19)
InChIKeyPPFDLFFJVWWEBE-UHFFFAOYSA-N
XLogP3.91
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.64
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 5-chloro-8-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid (CID 16779843) is 5-chloro-8-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 5-chloro-8-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 5-chloro-8-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid is Cc1ccc(Cl)c2c(C(F)(F)F)c(C(=O)O)cnc12.
What is the InChIKey of 5-chloro-8-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is PPFDLFFJVWWEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO2/c1-5-2-3-7(13)8-9(12(14,15)16)6(11(18)19)4-17-10(5)8/h2-4H,1H3,(H,18,19).
What are the key properties of 5-chloro-8-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid?
5-chloro-8-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 289.64 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-methyl-4-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 16779843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).