(Z)-3-amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one

C8H6F3NOS — CID 2058197

IUPAC(Z)-3-amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one
SMILESN/C(=C\C(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C8H6F3NOS/c9-8(10,11)7(12)4-5(13)6-2-1-3-14-6/h1-4H,12H2/b7-4-
InChIKeyQJDAORZUJBDJJF-DAXSKMNVSA-N
MW221.20 g/mol
LogP2.34
Rot. Bonds2

About (Z)-3-amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one

(Z)-3-amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one (PubChem CID 2058197) has the molecular formula C8H6F3NOS and a molecular weight of 221.20 g/mol. Its IUPAC name is (Z)-3-amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one
PubChem CID2058197
Molecular FormulaC8H6F3NOS
Molecular Weight221.20 g/mol
Exact Mass221.01
IUPAC Name(Z)-3-amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one
SMILESN/C(=C\C(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C8H6F3NOS/c9-8(10,11)7(12)4-5(13)6-2-1-3-14-6/h1-4H,12H2/b7-4-
InChIKeyQJDAORZUJBDJJF-DAXSKMNVSA-N
XLogP2.34
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one?
The IUPAC name of (Z)-3-amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one (CID 2058197) is (Z)-3-amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one?
The canonical SMILES for (Z)-3-amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one is N/C(=C\C(=O)c1cccs1)C(F)(F)F.
What is the InChIKey of (Z)-3-amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one?
The InChIKey is QJDAORZUJBDJJF-DAXSKMNVSA-N. The full InChI is InChI=1S/C8H6F3NOS/c9-8(10,11)7(12)4-5(13)6-2-1-3-14-6/h1-4H,12H2/b7-4-.
What are the key properties of (Z)-3-amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one?
(Z)-3-amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one has a molecular weight of 221.20 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4,4,4-trifluoro-1-thiophen-2-ylbut-2-en-1-one is sourced from PubChem (CID 2058197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).