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

C9H10F3N3O2 — CID 83064845

IUPAC3,3,3-trifluoro-2-methyl-2-[(3-methylpyrazin-2-yl)amino]propanoic acid
SMILESCc1nccnc1NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c1-5-6(14-4-3-13-5)15-8(2,7(16)17)9(10,11)12/h3-4H,1-2H3,(H,14,15)(H,16,17)
InChIKeyTUNCQOWJMFNDPD-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.60
Rot. Bonds3

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

3,3,3-trifluoro-2-methyl-2-[(3-methylpyrazin-2-yl)amino]propanoic acid (PubChem CID 83064845) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(3-methylpyrazin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(3-methylpyrazin-2-yl)amino]propanoic acid
PubChem CID83064845
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(3-methylpyrazin-2-yl)amino]propanoic acid
SMILESCc1nccnc1NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c1-5-6(14-4-3-13-5)15-8(2,7(16)17)9(10,11)12/h3-4H,1-2H3,(H,14,15)(H,16,17)
InChIKeyTUNCQOWJMFNDPD-UHFFFAOYSA-N
XLogP1.60
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.60
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-methylpyrazin-2-yl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(3-methylpyrazin-2-yl)amino]propanoic acid (CID 83064845) is 3,3,3-trifluoro-2-methyl-2-[(3-methylpyrazin-2-yl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(3-methylpyrazin-2-yl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(3-methylpyrazin-2-yl)amino]propanoic acid is Cc1nccnc1NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(3-methylpyrazin-2-yl)amino]propanoic acid?
The InChIKey is TUNCQOWJMFNDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c1-5-6(14-4-3-13-5)15-8(2,7(16)17)9(10,11)12/h3-4H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(3-methylpyrazin-2-yl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(3-methylpyrazin-2-yl)amino]propanoic acid has a molecular weight of 249.19 g/mol, XLogP of 1.60, 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-methylpyrazin-2-yl)amino]propanoic acid is sourced from PubChem (CID 83064845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).