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

C8H7F3N2O2 — CID 70102149

IUPAC3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C8H7F3N2O2/c9-8(10,11)7-12-3-5(4-13-7)1-2-6(14)15/h3-4H,1-2H2,(H,14,15)
InChIKeyRHXVLHCMDOSPPU-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.51
Rot. Bonds3

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

3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid (PubChem CID 70102149) has the molecular formula C8H7F3N2O2 and a molecular weight of 220.15 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
PubChem CID70102149
Molecular FormulaC8H7F3N2O2
Molecular Weight220.15 g/mol
Exact Mass220.05
IUPAC Name3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C8H7F3N2O2/c9-8(10,11)7-12-3-5(4-13-7)1-2-6(14)15/h3-4H,1-2H2,(H,14,15)
InChIKeyRHXVLHCMDOSPPU-UHFFFAOYSA-N
XLogP1.51
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid (CID 70102149) is 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid is O=C(O)CCc1cnc(C(F)(F)F)nc1.
What is the InChIKey of 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is RHXVLHCMDOSPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2/c9-8(10,11)7-12-3-5(4-13-7)1-2-6(14)15/h3-4H,1-2H2,(H,14,15).
What are the key properties of 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid?
3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 220.15 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 70102149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).