4-chloro-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoline-1,4-dicarboxylic acid

C14H13ClF3NO4 — CID 91086040

IUPAC4-chloro-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoline-1,4-dicarboxylic acid
SMILESCCC1CC(Cl)(C(=O)O)c2cc(C(F)(F)F)ccc2N1C(=O)O
InChIInChI=1S/C14H13ClF3NO4/c1-2-8-6-13(15,11(20)21)9-5-7(14(16,17)18)3-4-10(9)19(8)12(22)23/h3-5,8H,2,6H2,1H3,(H,20,21)(H,22,23)
InChIKeyPOJOUXBRRJEPNJ-UHFFFAOYSA-N
MW351.71 g/mol
LogP3.89
Rot. Bonds2

About 4-chloro-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoline-1,4-dicarboxylic acid

4-chloro-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoline-1,4-dicarboxylic acid (PubChem CID 91086040) has the molecular formula C14H13ClF3NO4 and a molecular weight of 351.71 g/mol. Its IUPAC name is 4-chloro-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoline-1,4-dicarboxylic acid.

Molecular Properties

Compound Name4-chloro-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoline-1,4-dicarboxylic acid
PubChem CID91086040
Molecular FormulaC14H13ClF3NO4
Molecular Weight351.71 g/mol
Exact Mass351.05
IUPAC Name4-chloro-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoline-1,4-dicarboxylic acid
SMILESCCC1CC(Cl)(C(=O)O)c2cc(C(F)(F)F)ccc2N1C(=O)O
InChIInChI=1S/C14H13ClF3NO4/c1-2-8-6-13(15,11(20)21)9-5-7(14(16,17)18)3-4-10(9)19(8)12(22)23/h3-5,8H,2,6H2,1H3,(H,20,21)(H,22,23)
InChIKeyPOJOUXBRRJEPNJ-UHFFFAOYSA-N
XLogP3.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.71
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoline-1,4-dicarboxylic acid?
The IUPAC name of 4-chloro-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoline-1,4-dicarboxylic acid (CID 91086040) is 4-chloro-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoline-1,4-dicarboxylic acid.
What is the SMILES notation for 4-chloro-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoline-1,4-dicarboxylic acid?
The canonical SMILES for 4-chloro-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoline-1,4-dicarboxylic acid is CCC1CC(Cl)(C(=O)O)c2cc(C(F)(F)F)ccc2N1C(=O)O.
What is the InChIKey of 4-chloro-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoline-1,4-dicarboxylic acid?
The InChIKey is POJOUXBRRJEPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NO4/c1-2-8-6-13(15,11(20)21)9-5-7(14(16,17)18)3-4-10(9)19(8)12(22)23/h3-5,8H,2,6H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-chloro-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoline-1,4-dicarboxylic acid?
4-chloro-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoline-1,4-dicarboxylic acid has a molecular weight of 351.71 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-6-(trifluoromethyl)-2,3-dihydroquinoline-1,4-dicarboxylic acid is sourced from PubChem (CID 91086040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).