3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid

C13H12F3N3O2 — CID 79790688

IUPAC3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid
SMILESCc1nc2ccccc2nc1NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c1-7-10(18-9-6-4-3-5-8(9)17-7)19-12(2,11(20)21)13(14,15)16/h3-6H,1-2H3,(H,18,19)(H,20,21)
InChIKeyDBULVIOSKXTTJH-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.76
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid (PubChem CID 79790688) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid
PubChem CID79790688
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid
SMILESCc1nc2ccccc2nc1NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c1-7-10(18-9-6-4-3-5-8(9)17-7)19-12(2,11(20)21)13(14,15)16/h3-6H,1-2H3,(H,18,19)(H,20,21)
InChIKeyDBULVIOSKXTTJH-UHFFFAOYSA-N
XLogP2.76
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid (CID 79790688) is 3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid is Cc1nc2ccccc2nc1NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid?
The InChIKey is DBULVIOSKXTTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-7-10(18-9-6-4-3-5-8(9)17-7)19-12(2,11(20)21)13(14,15)16/h3-6H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid has a molecular weight of 299.25 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(3-methylquinoxalin-2-yl)amino]propanoic acid is sourced from PubChem (CID 79790688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).