8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid

C12H7F4NO3 — CID 82250393

IUPAC8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CC(F)(F)F)c2c(F)cccc2c1=O
InChIInChI=1S/C12H7F4NO3/c13-8-3-1-2-6-9(8)17(5-12(14,15)16)4-7(10(6)18)11(19)20/h1-4H,5H2,(H,19,20)
InChIKeyRGYKWQNXQBARKS-UHFFFAOYSA-N
MW289.18 g/mol
LogP2.40
Rot. Bonds2

About 8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid

8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid (PubChem CID 82250393) has the molecular formula C12H7F4NO3 and a molecular weight of 289.18 g/mol. Its IUPAC name is 8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid
PubChem CID82250393
Molecular FormulaC12H7F4NO3
Molecular Weight289.18 g/mol
Exact Mass289.04
IUPAC Name8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cn(CC(F)(F)F)c2c(F)cccc2c1=O
InChIInChI=1S/C12H7F4NO3/c13-8-3-1-2-6-9(8)17(5-12(14,15)16)4-7(10(6)18)11(19)20/h1-4H,5H2,(H,19,20)
InChIKeyRGYKWQNXQBARKS-UHFFFAOYSA-N
XLogP2.40
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-fluoro-1-[(4-methylsulfonylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225486
1-(carboxymethyl)-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 43831649
8-fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46232368
8-fluoro-4-oxo-1-[(4-pyrimidin-5-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46225417
8-fluoro-1-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967424
1-[[4-(6-chloro-3-pyridinyl)phenyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 24968496
8-fluoro-4-oxo-1-[(E)-3-pyridin-3-ylprop-2-enyl]quinoline-3-carboxylic acid
CID 54586510
8-fluoro-1-[[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225382
8-fluoro-1-[[4-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967791
4-oxo-1-(3,3,3-trifluoropropyl)quinoline-3-carboxylic acid
CID 64566721
1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771888
8-methyl-4-oxo-1-propylquinoline-3-carboxylic acid
CID 53269520

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid?
The IUPAC name of 8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid (CID 82250393) is 8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid is O=C(O)c1cn(CC(F)(F)F)c2c(F)cccc2c1=O.
What is the InChIKey of 8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid?
The InChIKey is RGYKWQNXQBARKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F4NO3/c13-8-3-1-2-6-9(8)17(5-12(14,15)16)4-7(10(6)18)11(19)20/h1-4H,5H2,(H,19,20).
What are the key properties of 8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid?
8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid has a molecular weight of 289.18 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 82250393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).