6-chloro-1-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

C13H13ClF3NO2 — CID 22638888

IUPAC6-chloro-1-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESCCN1c2ccc(Cl)cc2CC(C(=O)O)C1C(F)(F)F
InChIInChI=1S/C13H13ClF3NO2/c1-2-18-10-4-3-8(14)5-7(10)6-9(12(19)20)11(18)13(15,16)17/h3-5,9,11H,2,6H2,1H3,(H,19,20)
InChIKeyZKCATHGNMAGDGM-UHFFFAOYSA-N
MW307.70 g/mol
LogP3.35
Rot. Bonds2

About 6-chloro-1-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

6-chloro-1-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 22638888) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is 6-chloro-1-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID22638888
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Name6-chloro-1-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESCCN1c2ccc(Cl)cc2CC(C(=O)O)C1C(F)(F)F
InChIInChI=1S/C13H13ClF3NO2/c1-2-18-10-4-3-8(14)5-7(10)6-9(12(19)20)11(18)13(15,16)17/h3-5,9,11H,2,6H2,1H3,(H,19,20)
InChIKeyZKCATHGNMAGDGM-UHFFFAOYSA-N
XLogP3.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-1-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 22638888) is 6-chloro-1-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-1-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-1-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is CCN1c2ccc(Cl)cc2CC(C(=O)O)C1C(F)(F)F.
What is the InChIKey of 6-chloro-1-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is ZKCATHGNMAGDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c1-2-18-10-4-3-8(14)5-7(10)6-9(12(19)20)11(18)13(15,16)17/h3-5,9,11H,2,6H2,1H3,(H,19,20).
What are the key properties of 6-chloro-1-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
6-chloro-1-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 307.70 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-ethyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 22638888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).