(E)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one

C9H7F4NOS — CID 874109

IUPAC(E)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one
SMILESN/C(=C/C(=O)c1cccs1)C(F)(F)C(F)F
InChIInChI=1S/C9H7F4NOS/c10-8(11)9(12,13)7(14)4-5(15)6-2-1-3-16-6/h1-4,8H,14H2/b7-4+
InChIKeyQHSMZEAYHQYGHS-QPJJXVBHSA-N
MW253.22 g/mol
LogP2.67
Rot. Bonds4

About (E)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one

(E)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one (PubChem CID 874109) has the molecular formula C9H7F4NOS and a molecular weight of 253.22 g/mol. Its IUPAC name is (E)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one
PubChem CID874109
Molecular FormulaC9H7F4NOS
Molecular Weight253.22 g/mol
Exact Mass253.02
IUPAC Name(E)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one
SMILESN/C(=C/C(=O)c1cccs1)C(F)(F)C(F)F
InChIInChI=1S/C9H7F4NOS/c10-8(11)9(12,13)7(14)4-5(15)6-2-1-3-16-6/h1-4,8H,14H2/b7-4+
InChIKeyQHSMZEAYHQYGHS-QPJJXVBHSA-N
XLogP2.67
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one?
The IUPAC name of (E)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one (CID 874109) is (E)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one.
What is the SMILES notation for (E)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one?
The canonical SMILES for (E)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one is N/C(=C/C(=O)c1cccs1)C(F)(F)C(F)F.
What is the InChIKey of (E)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one?
The InChIKey is QHSMZEAYHQYGHS-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H7F4NOS/c10-8(11)9(12,13)7(14)4-5(15)6-2-1-3-16-6/h1-4,8H,14H2/b7-4+.
What are the key properties of (E)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one?
(E)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one has a molecular weight of 253.22 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-4,4,5,5-tetrafluoro-1-thiophen-2-ylpent-2-en-1-one is sourced from PubChem (CID 874109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).