4,4,4-trifluoro-3-(thiophen-2-ylmethoxy)butanoic acid

C9H9F3O3S — CID 63075388

IUPAC4,4,4-trifluoro-3-(thiophen-2-ylmethoxy)butanoic acid
SMILESO=C(O)CC(OCc1cccs1)C(F)(F)F
InChIInChI=1S/C9H9F3O3S/c10-9(11,12)7(4-8(13)14)15-5-6-2-1-3-16-6/h1-3,7H,4-5H2,(H,13,14)
InChIKeyNPKOMDOUTYAIHO-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.67
Rot. Bonds5

About 4,4,4-trifluoro-3-(thiophen-2-ylmethoxy)butanoic acid

4,4,4-trifluoro-3-(thiophen-2-ylmethoxy)butanoic acid (PubChem CID 63075388) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(thiophen-2-ylmethoxy)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(thiophen-2-ylmethoxy)butanoic acid
PubChem CID63075388
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Name4,4,4-trifluoro-3-(thiophen-2-ylmethoxy)butanoic acid
SMILESO=C(O)CC(OCc1cccs1)C(F)(F)F
InChIInChI=1S/C9H9F3O3S/c10-9(11,12)7(4-8(13)14)15-5-6-2-1-3-16-6/h1-3,7H,4-5H2,(H,13,14)
InChIKeyNPKOMDOUTYAIHO-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.67
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-(thiophen-2-ylmethoxy)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(thiophen-2-ylmethoxy)butanoic acid (CID 63075388) is 4,4,4-trifluoro-3-(thiophen-2-ylmethoxy)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(thiophen-2-ylmethoxy)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(thiophen-2-ylmethoxy)butanoic acid is O=C(O)CC(OCc1cccs1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(thiophen-2-ylmethoxy)butanoic acid?
The InChIKey is NPKOMDOUTYAIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c10-9(11,12)7(4-8(13)14)15-5-6-2-1-3-16-6/h1-3,7H,4-5H2,(H,13,14).
What are the key properties of 4,4,4-trifluoro-3-(thiophen-2-ylmethoxy)butanoic acid?
4,4,4-trifluoro-3-(thiophen-2-ylmethoxy)butanoic acid has a molecular weight of 254.23 g/mol, XLogP of 2.67, 5 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-(thiophen-2-ylmethoxy)butanoic acid is sourced from PubChem (CID 63075388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).