1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

C13H8F3NO5 — CID 43831649

IUPAC1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESO=C(O)Cn1cc(C(=O)O)c(=O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H8F3NO5/c14-13(15,16)8-3-1-2-6-10(8)17(5-9(18)19)4-7(11(6)20)12(21)22/h1-4H,5H2,(H,18,19)(H,21,22)
InChIKeyJVBGQVZGRYRMIA-UHFFFAOYSA-N
MW315.20 g/mol
LogP1.80
Rot. Bonds3

About 1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 43831649) has the molecular formula C13H8F3NO5 and a molecular weight of 315.20 g/mol. Its IUPAC name is 1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID43831649
Molecular FormulaC13H8F3NO5
Molecular Weight315.20 g/mol
Exact Mass315.04
IUPAC Name1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESO=C(O)Cn1cc(C(=O)O)c(=O)c2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H8F3NO5/c14-13(15,16)8-3-1-2-6-10(8)17(5-9(18)19)4-7(11(6)20)12(21)22/h1-4H,5H2,(H,18,19)(H,21,22)
InChIKeyJVBGQVZGRYRMIA-UHFFFAOYSA-N
XLogP1.80
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid
CID 82250393
1-(2-methoxyethyl)-7-(trifluoromethyl)indole-3-carboxylic acid
CID 67256244
8-(methylidene-λ3-iodanyl)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
CID 162605099
1-(2-hydroxyethyl)-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 82244448
2-[4-oxo-8-(trifluoromethyl)quinolin-1-yl]acetamide
CID 43840095
3-[1-methyl-7-(trifluoromethyl)indol-3-yl]propanoic acid
CID 117197320
2-[1-ethyl-7-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
CID 117197367
8-methyl-4-oxo-1-propylquinoline-3-carboxylic acid
CID 53269520
4-oxo-1-(3,3,3-trifluoropropyl)quinoline-3-carboxylic acid
CID 64566721
1-(carboxymethyl)indole-3-carboxylic acid
CID 14914502
3,5-bis(trifluoromethyl)naphthalene-1-carboxylic acid
CID 142668987
2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid
CID 3154371

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (CID 43831649) is 1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid is O=C(O)Cn1cc(C(=O)O)c(=O)c2cccc(C(F)(F)F)c21.
What is the InChIKey of 1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is JVBGQVZGRYRMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO5/c14-13(15,16)8-3-1-2-6-10(8)17(5-9(18)19)4-7(11(6)20)12(21)22/h1-4H,5H2,(H,18,19)(H,21,22).
What are the key properties of 1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid?
1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 315.20 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 43831649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).