2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid

C11H9F3N2O3 — CID 84713894

IUPAC2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid
SMILESO=C(O)Cc1cc2c(cc1C(F)(F)F)NC(=O)CN2
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)6-3-8-7(15-4-9(17)16-8)1-5(6)2-10(18)19/h1,3,15H,2,4H2,(H,16,17)(H,18,19)
InChIKeyPHXFUBGEAXQYEG-UHFFFAOYSA-N
MW274.20 g/mol
LogP1.70
Rot. Bonds2

About 2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid

2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid (PubChem CID 84713894) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid
PubChem CID84713894
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Name2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid
SMILESO=C(O)Cc1cc2c(cc1C(F)(F)F)NC(=O)CN2
InChIInChI=1S/C11H9F3N2O3/c12-11(13,14)6-3-8-7(15-4-9(17)16-8)1-5(6)2-10(18)19/h1,3,15H,2,4H2,(H,16,17)(H,18,19)
InChIKeyPHXFUBGEAXQYEG-UHFFFAOYSA-N
XLogP1.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid?
The IUPAC name of 2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid (CID 84713894) is 2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid is O=C(O)Cc1cc2c(cc1C(F)(F)F)NC(=O)CN2.
What is the InChIKey of 2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid?
The InChIKey is PHXFUBGEAXQYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c12-11(13,14)6-3-8-7(15-4-9(17)16-8)1-5(6)2-10(18)19/h1,3,15H,2,4H2,(H,16,17)(H,18,19).
What are the key properties of 2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid?
2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid has a molecular weight of 274.20 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-7-(trifluoromethyl)-3,4-dihydro-1H-quinoxalin-6-yl]acetic acid is sourced from PubChem (CID 84713894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).