3,3,3-trifluoro-2-methyl-2-[(6-propoxypyrimidin-4-yl)amino]propanoic acid

C11H14F3N3O3 — CID 79798368

IUPAC3,3,3-trifluoro-2-methyl-2-[(6-propoxypyrimidin-4-yl)amino]propanoic acid
SMILESCCCOc1cc(NC(C)(C(=O)O)C(F)(F)F)ncn1
InChIInChI=1S/C11H14F3N3O3/c1-3-4-20-8-5-7(15-6-16-8)17-10(2,9(18)19)11(12,13)14/h5-6H,3-4H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyNAWAZNUPRALNPA-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.08
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-[(6-propoxypyrimidin-4-yl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(6-propoxypyrimidin-4-yl)amino]propanoic acid (PubChem CID 79798368) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(6-propoxypyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(6-propoxypyrimidin-4-yl)amino]propanoic acid
PubChem CID79798368
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(6-propoxypyrimidin-4-yl)amino]propanoic acid
SMILESCCCOc1cc(NC(C)(C(=O)O)C(F)(F)F)ncn1
InChIInChI=1S/C11H14F3N3O3/c1-3-4-20-8-5-7(15-6-16-8)17-10(2,9(18)19)11(12,13)14/h5-6H,3-4H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyNAWAZNUPRALNPA-UHFFFAOYSA-N
XLogP2.08
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(6-propoxypyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(6-propoxypyrimidin-4-yl)amino]propanoic acid (CID 79798368) is 3,3,3-trifluoro-2-methyl-2-[(6-propoxypyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(6-propoxypyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(6-propoxypyrimidin-4-yl)amino]propanoic acid is CCCOc1cc(NC(C)(C(=O)O)C(F)(F)F)ncn1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(6-propoxypyrimidin-4-yl)amino]propanoic acid?
The InChIKey is NAWAZNUPRALNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-3-4-20-8-5-7(15-6-16-8)17-10(2,9(18)19)11(12,13)14/h5-6H,3-4H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(6-propoxypyrimidin-4-yl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(6-propoxypyrimidin-4-yl)amino]propanoic acid has a molecular weight of 293.25 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(6-propoxypyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 79798368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).