3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid

C8H8F3N3O2 — CID 82620599

IUPAC3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
SMILESNC(CC(=O)O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)7-13-2-4(3-14-7)5(12)1-6(15)16/h2-3,5H,1,12H2,(H,15,16)
InChIKeyLSBUPMCLKXVLAL-UHFFFAOYSA-N
MW235.16 g/mol
LogP0.97
Rot. Bonds3

About 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid

3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid (PubChem CID 82620599) has the molecular formula C8H8F3N3O2 and a molecular weight of 235.16 g/mol. Its IUPAC name is 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
PubChem CID82620599
Molecular FormulaC8H8F3N3O2
Molecular Weight235.16 g/mol
Exact Mass235.06
IUPAC Name3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
SMILESNC(CC(=O)O)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C8H8F3N3O2/c9-8(10,11)7-13-2-4(3-14-7)5(12)1-6(15)16/h2-3,5H,1,12H2,(H,15,16)
InChIKeyLSBUPMCLKXVLAL-UHFFFAOYSA-N
XLogP0.97
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid (CID 82620599) is 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid is NC(CC(=O)O)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is LSBUPMCLKXVLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O2/c9-8(10,11)7-13-2-4(3-14-7)5(12)1-6(15)16/h2-3,5H,1,12H2,(H,15,16).
What are the key properties of 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid?
3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 235.16 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 82620599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).