4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid

C8H5F3O2S — CID 57367558

IUPAC4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
SMILESO=C(O)C=C(c1cccs1)C(F)(F)F
InChIInChI=1S/C8H5F3O2S/c9-8(10,11)5(4-7(12)13)6-2-1-3-14-6/h1-4H,(H,12,13)
InChIKeyWQVDWYJYKVJHLQ-UHFFFAOYSA-N
MW222.19 g/mol
LogP2.78
Rot. Bonds2

About 4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid

4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid (PubChem CID 57367558) has the molecular formula C8H5F3O2S and a molecular weight of 222.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
PubChem CID57367558
Molecular FormulaC8H5F3O2S
Molecular Weight222.19 g/mol
Exact Mass222.00
IUPAC Name4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
SMILESO=C(O)C=C(c1cccs1)C(F)(F)F
InChIInChI=1S/C8H5F3O2S/c9-8(10,11)5(4-7(12)13)6-2-1-3-14-6/h1-4H,(H,12,13)
InChIKeyWQVDWYJYKVJHLQ-UHFFFAOYSA-N
XLogP2.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4,4,4-trifluoro-3-phenyl-1-thiophen-2-ylbut-2-en-1-one
CID 7124332
(Z)-4,4,4-trifluoro-3-thiophen-2-ylbut-2-enenitrile
CID 11820181
europium(3+);tris((Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate)
CID 5488991
sodium (Z)-4,4,4-trifluoro-3-oxo-1-thiophen-2-ylbut-1-en-1-olate
CID 167420353
N,N,N',N'-tetramethylethane-1,2-diamine;bis(1,1,1-trifluoro-4-hydroxy-4-thiophen-2-ylbut-3-en-2-one);zinc
CID 171369823
N,N,N',N'-tetramethylethane-1,2-diamine;bis((E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one);zinc
CID 172913454
N,N,N',N'-tetramethylethane-1,2-diamine;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;(E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;zinc
CID 178186212
3-thiophen-2-ylpent-2-enoic acid
CID 61333342
(E)-but-2-enedioic acid;thiophene-2-carboxylic acid
CID 172841521
2,2,3,3,3-pentafluoro-1-thiophen-2-ylpropan-1-one
CID 103749127
CID 11204853
CID 11204853
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid?
The IUPAC name of 4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid (CID 57367558) is 4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid is O=C(O)C=C(c1cccs1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid?
The InChIKey is WQVDWYJYKVJHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O2S/c9-8(10,11)5(4-7(12)13)6-2-1-3-14-6/h1-4H,(H,12,13).
What are the key properties of 4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid?
4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid has a molecular weight of 222.19 g/mol, XLogP of 2.78, 2 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-ylbut-2-enoic acid is sourced from PubChem (CID 57367558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).