1,1,1-trifluoro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one

C9H7F3O2S — CID 73175969

IUPAC1,1,1-trifluoro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one
SMILESCOC(=CC(=O)C(F)(F)F)c1cccs1
InChIInChI=1S/C9H7F3O2S/c1-14-6(7-3-2-4-15-7)5-8(13)9(10,11)12/h2-5H,1H3
InChIKeyQOULBBLCXYBYLM-UHFFFAOYSA-N
MW236.21 g/mol
LogP2.87
Rot. Bonds3

About 1,1,1-trifluoro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one

1,1,1-trifluoro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 73175969) has the molecular formula C9H7F3O2S and a molecular weight of 236.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one
PubChem CID73175969
Molecular FormulaC9H7F3O2S
Molecular Weight236.21 g/mol
Exact Mass236.01
IUPAC Name1,1,1-trifluoro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one
SMILESCOC(=CC(=O)C(F)(F)F)c1cccs1
InChIInChI=1S/C9H7F3O2S/c1-14-6(7-3-2-4-15-7)5-8(13)9(10,11)12/h2-5H,1H3
InChIKeyQOULBBLCXYBYLM-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Thenoyl trifluoro acetone
CID 17024757
(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-thiophen-2-ylpent-1-en-3-one
CID 7147423
1,1,1-Trifluoro-4-hydroxy-4-(2-thienyl)-3-buten-2-one
CID 5323794
(2R)-2-thiophen-2-yl-5-(trifluoromethyl)-2,3-dihydrofuran
CID 138979382
1,1,1-Trifluoro-4-methoxy-4-(2-thienyl)-3-butene-2-one
CID 12007118
(Z)-4-ethoxy-1,1,1-trifluoro-4-thiophen-2-ylbut-3-en-2-one
CID 139216719
1-Thiophen-2-ylethenyl acetate
CID 176434268
6-Thiophen-2-ylpyran-2-one
CID 927500
(Z)-4,4,5,5,6,6,6-heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one
CID 7147080
4,4,5,5,6,6,6-Heptafluoro-1-hydroxy-1-thiophen-2-ylhex-1-en-3-one
CID 74687538
2-(Trifluoromethoxymethyl)thiophene
CID 119098252
1-(2-Thienyl)-3-hydroxy-4,4,4-trifluoro-2-butene-1-one
CID 161022

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one (CID 73175969) is 1,1,1-trifluoro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one is COC(=CC(=O)C(F)(F)F)c1cccs1.
What is the InChIKey of 1,1,1-trifluoro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is QOULBBLCXYBYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2S/c1-14-6(7-3-2-4-15-7)5-8(13)9(10,11)12/h2-5H,1H3.
What are the key properties of 1,1,1-trifluoro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one?
1,1,1-trifluoro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one has a molecular weight of 236.21 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 73175969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).