3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid

C13H10F3NO3 — CID 53264281

IUPAC3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H10F3NO3/c14-13(15,16)8-1-2-10-9(7-8)11(18)3-5-17(10)6-4-12(19)20/h1-3,5,7H,4,6H2,(H,19,20)
InChIKeyLBAWCDNOAZWDBA-UHFFFAOYSA-N
MW285.22 g/mol
LogP2.49
Rot. Bonds3

About 3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid

3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid (PubChem CID 53264281) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is 3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid
PubChem CID53264281
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Name3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C13H10F3NO3/c14-13(15,16)8-1-2-10-9(7-8)11(18)3-5-17(10)6-4-12(19)20/h1-3,5,7H,4,6H2,(H,19,20)
InChIKeyLBAWCDNOAZWDBA-UHFFFAOYSA-N
XLogP2.49
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid?
The IUPAC name of 3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid (CID 53264281) is 3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid is O=C(O)CCn1ccc(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid?
The InChIKey is LBAWCDNOAZWDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c14-13(15,16)8-1-2-10-9(7-8)11(18)3-5-17(10)6-4-12(19)20/h1-3,5,7H,4,6H2,(H,19,20).
What are the key properties of 3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid?
3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid has a molecular weight of 285.22 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-6-(trifluoromethyl)quinolin-1-yl]propanoic acid is sourced from PubChem (CID 53264281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).