4,4,4-trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid

C9H9F3N2O2 — CID 83824186

IUPAC4,4,4-trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid
SMILESCc1ncc(C(CC(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C9H9F3N2O2/c1-5-13-3-6(4-14-5)7(2-8(15)16)9(10,11)12/h3-4,7H,2H2,1H3,(H,15,16)
InChIKeyOROFCMNIXRYDGE-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.91
Rot. Bonds3

About 4,4,4-trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid

4,4,4-trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid (PubChem CID 83824186) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid
PubChem CID83824186
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name4,4,4-trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid
SMILESCc1ncc(C(CC(=O)O)C(F)(F)F)cn1
InChIInChI=1S/C9H9F3N2O2/c1-5-13-3-6(4-14-5)7(2-8(15)16)9(10,11)12/h3-4,7H,2H2,1H3,(H,15,16)
InChIKeyOROFCMNIXRYDGE-UHFFFAOYSA-N
XLogP1.91
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid (CID 83824186) is 4,4,4-trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid is Cc1ncc(C(CC(=O)O)C(F)(F)F)cn1.
What is the InChIKey of 4,4,4-trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid?
The InChIKey is OROFCMNIXRYDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-5-13-3-6(4-14-5)7(2-8(15)16)9(10,11)12/h3-4,7H,2H2,1H3,(H,15,16).
What are the key properties of 4,4,4-trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid?
4,4,4-trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid has a molecular weight of 234.18 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(2-methylpyrimidin-5-yl)butanoic acid is sourced from PubChem (CID 83824186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).