3-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid

C10H11F3N2O2 — CID 70414147

IUPAC3-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C10H11F3N2O2/c1-6(3-8(16)17)2-7-4-14-9(15-5-7)10(11,12)13/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyFZWJRRCQZWROKU-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.15
Rot. Bonds4

About 3-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid

3-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid (PubChem CID 70414147) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is 3-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
PubChem CID70414147
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name3-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1cnc(C(F)(F)F)nc1
InChIInChI=1S/C10H11F3N2O2/c1-6(3-8(16)17)2-7-4-14-9(15-5-7)10(11,12)13/h4-6H,2-3H2,1H3,(H,16,17)
InChIKeyFZWJRRCQZWROKU-UHFFFAOYSA-N
XLogP2.15
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid (CID 70414147) is 3-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid is CC(CC(=O)O)Cc1cnc(C(F)(F)F)nc1.
What is the InChIKey of 3-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid?
The InChIKey is FZWJRRCQZWROKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-6(3-8(16)17)2-7-4-14-9(15-5-7)10(11,12)13/h4-6H,2-3H2,1H3,(H,16,17).
What are the key properties of 3-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid?
3-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid has a molecular weight of 248.20 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid is sourced from PubChem (CID 70414147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).