3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid

C13H15F3O2 — CID 117404449

IUPAC3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid
SMILESCC(C)(CC(=O)O)c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C13H15F3O2/c1-12(2,8-11(17)18)10-5-3-4-9(6-10)7-13(14,15)16/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyOEFQSZSOQWBJPA-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.54
Rot. Bonds4

About 3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid

3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid (PubChem CID 117404449) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid
PubChem CID117404449
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid
SMILESCC(C)(CC(=O)O)c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C13H15F3O2/c1-12(2,8-11(17)18)10-5-3-4-9(6-10)7-13(14,15)16/h3-6H,7-8H2,1-2H3,(H,17,18)
InChIKeyOEFQSZSOQWBJPA-UHFFFAOYSA-N
XLogP3.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid?
The IUPAC name of 3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid (CID 117404449) is 3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid?
The canonical SMILES for 3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid is CC(C)(CC(=O)O)c1cccc(CC(F)(F)F)c1.
What is the InChIKey of 3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid?
The InChIKey is OEFQSZSOQWBJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-12(2,8-11(17)18)10-5-3-4-9(6-10)7-13(14,15)16/h3-6H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid?
3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid has a molecular weight of 260.25 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-(2,2,2-trifluoroethyl)phenyl]butanoic acid is sourced from PubChem (CID 117404449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).