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

C14H12F3NO3 — CID 13002889

IUPACethyl 2-methyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C14H12F3NO3/c1-3-21-13(20)10-7(2)18-11-8(12(10)19)5-4-6-9(11)14(15,16)17/h4-6H,3H2,1-2H3,(H,18,19)
InChIKeyBKRZCURKWZGNNC-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.03
Rot. Bonds2

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

ethyl 2-methyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylate (PubChem CID 13002889) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is ethyl 2-methyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylate
PubChem CID13002889
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Nameethyl 2-methyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2c(C(F)(F)F)cccc2c1=O
InChIInChI=1S/C14H12F3NO3/c1-3-21-13(20)10-7(2)18-11-8(12(10)19)5-4-6-9(11)14(15,16)17/h4-6H,3H2,1-2H3,(H,18,19)
InChIKeyBKRZCURKWZGNNC-UHFFFAOYSA-N
XLogP3.03
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylate (CID 13002889) is ethyl 2-methyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylate is CCOC(=O)c1c(C)[nH]c2c(C(F)(F)F)cccc2c1=O.
What is the InChIKey of ethyl 2-methyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylate?
The InChIKey is BKRZCURKWZGNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-3-21-13(20)10-7(2)18-11-8(12(10)19)5-4-6-9(11)14(15,16)17/h4-6H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 2-methyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylate?
ethyl 2-methyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylate has a molecular weight of 299.25 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 13002889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).