4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoic acid

C9H9F3N2O2 — CID 68841637

IUPAC4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoic acid
SMILESO=C(O)CCCc1nccc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)6-4-5-13-7(14-6)2-1-3-8(15)16/h4-5H,1-3H2,(H,15,16)
InChIKeyHIXQOVOVTHCTKD-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.90
Rot. Bonds4

About 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoic acid

4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoic acid (PubChem CID 68841637) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoic acid
PubChem CID68841637
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoic acid
SMILESO=C(O)CCCc1nccc(C(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)6-4-5-13-7(14-6)2-1-3-8(15)16/h4-5H,1-3H2,(H,15,16)
InChIKeyHIXQOVOVTHCTKD-UHFFFAOYSA-N
XLogP1.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoic acid?
The IUPAC name of 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoic acid (CID 68841637) is 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoic acid?
The canonical SMILES for 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoic acid is O=C(O)CCCc1nccc(C(F)(F)F)n1.
What is the InChIKey of 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoic acid?
The InChIKey is HIXQOVOVTHCTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c10-9(11,12)6-4-5-13-7(14-6)2-1-3-8(15)16/h4-5H,1-3H2,(H,15,16).
What are the key properties of 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoic acid?
4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoic acid has a molecular weight of 234.18 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)pyrimidin-2-yl]butanoic acid is sourced from PubChem (CID 68841637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).