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

C10H11F3O2S — CID 68906860

IUPAC3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C10H11F3O2S/c1-9(2,5-8(14)15)6-3-4-7(16-6)10(11,12)13/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyZKKCCQKFTVKOCW-UHFFFAOYSA-N
MW252.26 g/mol
LogP3.52
Rot. Bonds3

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

3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid (PubChem CID 68906860) has the molecular formula C10H11F3O2S and a molecular weight of 252.26 g/mol. Its IUPAC name is 3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid
PubChem CID68906860
Molecular FormulaC10H11F3O2S
Molecular Weight252.26 g/mol
Exact Mass252.04
IUPAC Name3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C10H11F3O2S/c1-9(2,5-8(14)15)6-3-4-7(16-6)10(11,12)13/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyZKKCCQKFTVKOCW-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid?
The IUPAC name of 3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid (CID 68906860) is 3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid is CC(C)(CC(=O)O)c1ccc(C(F)(F)F)s1.
What is the InChIKey of 3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid?
The InChIKey is ZKKCCQKFTVKOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O2S/c1-9(2,5-8(14)15)6-3-4-7(16-6)10(11,12)13/h3-4H,5H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid?
3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid has a molecular weight of 252.26 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[5-(trifluoromethyl)thiophen-2-yl]butanoic acid is sourced from PubChem (CID 68906860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).