ethyl 2-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-quinoline-4-carboxylate

C13H12F3NO3 — CID 177288158

IUPACethyl 2-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESCCOC(=O)C1CC(=O)Nc2c1cccc2C(F)(F)F
InChIInChI=1S/C13H12F3NO3/c1-2-20-12(19)8-6-10(18)17-11-7(8)4-3-5-9(11)13(14,15)16/h3-5,8H,2,6H2,1H3,(H,17,18)
InChIKeyIHAMSCLRILQWHV-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.69
Rot. Bonds2

About ethyl 2-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-quinoline-4-carboxylate

ethyl 2-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-quinoline-4-carboxylate (PubChem CID 177288158) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is ethyl 2-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-quinoline-4-carboxylate
PubChem CID177288158
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Nameethyl 2-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESCCOC(=O)C1CC(=O)Nc2c1cccc2C(F)(F)F
InChIInChI=1S/C13H12F3NO3/c1-2-20-12(19)8-6-10(18)17-11-7(8)4-3-5-9(11)13(14,15)16/h3-5,8H,2,6H2,1H3,(H,17,18)
InChIKeyIHAMSCLRILQWHV-UHFFFAOYSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-quinoline-4-carboxylate?
The IUPAC name of ethyl 2-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-quinoline-4-carboxylate (CID 177288158) is ethyl 2-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-quinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-quinoline-4-carboxylate?
The canonical SMILES for ethyl 2-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-quinoline-4-carboxylate is CCOC(=O)C1CC(=O)Nc2c1cccc2C(F)(F)F.
What is the InChIKey of ethyl 2-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-quinoline-4-carboxylate?
The InChIKey is IHAMSCLRILQWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-2-20-12(19)8-6-10(18)17-11-7(8)4-3-5-9(11)13(14,15)16/h3-5,8H,2,6H2,1H3,(H,17,18).
What are the key properties of ethyl 2-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-quinoline-4-carboxylate?
ethyl 2-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-quinoline-4-carboxylate has a molecular weight of 287.24 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-8-(trifluoromethyl)-3,4-dihydro-1H-quinoline-4-carboxylate is sourced from PubChem (CID 177288158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).