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

C9H9F3O2S — CID 82534868

IUPAC4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid
SMILESO=C(O)CC(Cc1cccs1)C(F)(F)F
InChIInChI=1S/C9H9F3O2S/c10-9(11,12)6(5-8(13)14)4-7-2-1-3-15-7/h1-3,6H,4-5H2,(H,13,14)
InChIKeyKMXNVYJSBMPFIX-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.94
Rot. Bonds4

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

4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid (PubChem CID 82534868) has the molecular formula C9H9F3O2S and a molecular weight of 238.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid
PubChem CID82534868
Molecular FormulaC9H9F3O2S
Molecular Weight238.23 g/mol
Exact Mass238.03
IUPAC Name4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid
SMILESO=C(O)CC(Cc1cccs1)C(F)(F)F
InChIInChI=1S/C9H9F3O2S/c10-9(11,12)6(5-8(13)14)4-7-2-1-3-15-7/h1-3,6H,4-5H2,(H,13,14)
InChIKeyKMXNVYJSBMPFIX-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,4-trifluoro-3-(2-thiophen-2-ylethoxy)butanoic acid
CID 63073638
2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 57167888
(2R)-2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 39236389
3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid
CID 84606425
3,3-dimethyl-2-(thiophen-2-ylmethyl)butan-1-ol
CID 83138477
benzene;methane;2-thiophen-2-ylacetic acid
CID 70426530
(3R)-3-methyl-4-thiophen-2-ylbutan-2-one
CID 59063213
2-[(2-fluorophenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60794221
4,4,4-trifluoro-3-[methyl(1-thiophen-2-ylethyl)amino]butanoic acid
CID 63068842
2,3-dimethyl-4-thiophen-2-ylbutanoic acid
CID 81007832
2,2,2-trifluoro-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 62490776
3-(thiophen-2-ylmethylamino)butanoic acid
CID 43536918

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid (CID 82534868) is 4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid is O=C(O)CC(Cc1cccs1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid?
The InChIKey is KMXNVYJSBMPFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2S/c10-9(11,12)6(5-8(13)14)4-7-2-1-3-15-7/h1-3,6H,4-5H2,(H,13,14).
What are the key properties of 4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid?
4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid has a molecular weight of 238.23 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(thiophen-2-ylmethyl)butanoic acid is sourced from PubChem (CID 82534868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).