2-[pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid

C9H10F3N3O2 — CID 79257930

IUPAC2-[pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ncccn1)CC(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)6-15(5-8(16)17)4-7-13-2-1-3-14-7/h1-3H,4-6H2,(H,16,17)
InChIKeyYBWGKVJDUYLYRQ-UHFFFAOYSA-N
MW249.19 g/mol
LogP0.93
Rot. Bonds5

About 2-[pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257930) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is 2-[pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257930
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name2-[pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ncccn1)CC(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c10-9(11,12)6-15(5-8(16)17)4-7-13-2-1-3-14-7/h1-3H,4-6H2,(H,16,17)
InChIKeyYBWGKVJDUYLYRQ-UHFFFAOYSA-N
XLogP0.93
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257930) is 2-[pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(Cc1ncccn1)CC(F)(F)F.
What is the InChIKey of 2-[pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is YBWGKVJDUYLYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c10-9(11,12)6-15(5-8(16)17)4-7-13-2-1-3-14-7/h1-3H,4-6H2,(H,16,17).
What are the key properties of 2-[pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 249.19 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pyrimidin-2-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).