6-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C18H11ClF3NO2 — CID 67383687

IUPAC6-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCc1c(-c2cccc(C(F)(F)F)c2)nc2ccc(Cl)cc2c1C(=O)O
InChIInChI=1S/C18H11ClF3NO2/c1-9-15(17(24)25)13-8-12(19)5-6-14(13)23-16(9)10-3-2-4-11(7-10)18(20,21)22/h2-8H,1H3,(H,24,25)
InChIKeyLOHMKCDQTRNWIX-UHFFFAOYSA-N
MW365.74 g/mol
LogP5.58
Rot. Bonds2

About 6-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

6-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 67383687) has the molecular formula C18H11ClF3NO2 and a molecular weight of 365.74 g/mol. Its IUPAC name is 6-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
PubChem CID67383687
Molecular FormulaC18H11ClF3NO2
Molecular Weight365.74 g/mol
Exact Mass365.04
IUPAC Name6-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
SMILESCc1c(-c2cccc(C(F)(F)F)c2)nc2ccc(Cl)cc2c1C(=O)O
InChIInChI=1S/C18H11ClF3NO2/c1-9-15(17(24)25)13-8-12(19)5-6-14(13)23-16(9)10-3-2-4-11(7-10)18(20,21)22/h2-8H,1H3,(H,24,25)
InChIKeyLOHMKCDQTRNWIX-UHFFFAOYSA-N
XLogP5.58
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.74
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 67383687) is 6-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is Cc1c(-c2cccc(C(F)(F)F)c2)nc2ccc(Cl)cc2c1C(=O)O.
What is the InChIKey of 6-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is LOHMKCDQTRNWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3NO2/c1-9-15(17(24)25)13-8-12(19)5-6-14(13)23-16(9)10-3-2-4-11(7-10)18(20,21)22/h2-8H,1H3,(H,24,25).
What are the key properties of 6-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?
6-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 365.74 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 67383687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).