4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid

C15H13F3O3S — CID 59215026

IUPAC4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
SMILESO=C(O)C(CCc1cccs1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H13F3O3S/c16-15(17,18)10-3-5-11(6-4-10)21-13(14(19)20)8-7-12-2-1-9-22-12/h1-6,9,13H,7-8H2,(H,19,20)
InChIKeyMDOBOOTWZWIJOC-UHFFFAOYSA-N
MW330.33 g/mol
LogP4.23
Rot. Bonds6

About 4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid

4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 59215026) has the molecular formula C15H13F3O3S and a molecular weight of 330.33 g/mol. Its IUPAC name is 4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
PubChem CID59215026
Molecular FormulaC15H13F3O3S
Molecular Weight330.33 g/mol
Exact Mass330.05
IUPAC Name4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
SMILESO=C(O)C(CCc1cccs1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H13F3O3S/c16-15(17,18)10-3-5-11(6-4-10)21-13(14(19)20)8-7-12-2-1-9-22-12/h1-6,9,13H,7-8H2,(H,19,20)
InChIKeyMDOBOOTWZWIJOC-UHFFFAOYSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 12906025
4-methyl-2-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 114282426
(2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 158990644
2,2-bis[4-[4-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 91671383
4-thiophen-2-yl-1-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103215355
(2R)-2-(2-thiophen-2-ylethoxy)propanoic acid
CID 104875253
2-[4-(trifluoromethyl)phenoxy]pentanehydrazide
CID 83047631
2-(4-methylphenoxy)-3-thiophen-2-ylpropanamide
CID 135281307
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate
CID 55359259
(2S)-4-phenyl-2-(4-thiophen-3-ylphenoxy)butanoic acid
CID 59214928
4,4,4-trifluoro-3-(2-thiophen-2-ylethoxy)butanoic acid
CID 63073638
2-(4-methylphenoxy)-7-[3-(trifluoromethyl)phenoxy]heptanoic acid
CID 19878783

Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid?
The IUPAC name of 4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid (CID 59215026) is 4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid?
The canonical SMILES for 4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid is O=C(O)C(CCc1cccs1)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid?
The InChIKey is MDOBOOTWZWIJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O3S/c16-15(17,18)10-3-5-11(6-4-10)21-13(14(19)20)8-7-12-2-1-9-22-12/h1-6,9,13H,7-8H2,(H,19,20).
What are the key properties of 4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid?
4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 330.33 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 59215026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).