3,3,3-trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid

C8H7F3N2O2S — CID 80996092

IUPAC3,3,3-trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid
SMILESO=C(O)C(CSc1ccncn1)C(F)(F)F
InChIInChI=1S/C8H7F3N2O2S/c9-8(10,11)5(7(14)15)3-16-6-1-2-12-4-13-6/h1-2,4-5H,3H2,(H,14,15)
InChIKeyNZDIAJNKVUPEKD-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.83
Rot. Bonds4

About 3,3,3-trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid

3,3,3-trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid (PubChem CID 80996092) has the molecular formula C8H7F3N2O2S and a molecular weight of 252.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid
PubChem CID80996092
Molecular FormulaC8H7F3N2O2S
Molecular Weight252.22 g/mol
Exact Mass252.02
IUPAC Name3,3,3-trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid
SMILESO=C(O)C(CSc1ccncn1)C(F)(F)F
InChIInChI=1S/C8H7F3N2O2S/c9-8(10,11)5(7(14)15)3-16-6-1-2-12-4-13-6/h1-2,4-5H,3H2,(H,14,15)
InChIKeyNZDIAJNKVUPEKD-UHFFFAOYSA-N
XLogP1.83
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid (CID 80996092) is 3,3,3-trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid is O=C(O)C(CSc1ccncn1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid?
The InChIKey is NZDIAJNKVUPEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2S/c9-8(10,11)5(7(14)15)3-16-6-1-2-12-4-13-6/h1-2,4-5H,3H2,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid?
3,3,3-trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid has a molecular weight of 252.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(pyrimidin-4-ylsulfanylmethyl)propanoic acid is sourced from PubChem (CID 80996092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).