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

C10H9F3O2S — CID 139216719

IUPAC(Z)-4-ethoxy-1,1,1-trifluoro-4-thiophen-2-ylbut-3-en-2-one
SMILESCCO/C(=C\C(=O)C(F)(F)F)c1cccs1
InChIInChI=1S/C10H9F3O2S/c1-2-15-7(8-4-3-5-16-8)6-9(14)10(11,12)13/h3-6H,2H2,1H3/b7-6-
InChIKeyKVMXUNFAEGUGFQ-SREVYHEPSA-N
MW250.24 g/mol
LogP3.26
Rot. Bonds4

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

(Z)-4-ethoxy-1,1,1-trifluoro-4-thiophen-2-ylbut-3-en-2-one (PubChem CID 139216719) has the molecular formula C10H9F3O2S and a molecular weight of 250.24 g/mol. Its IUPAC name is (Z)-4-ethoxy-1,1,1-trifluoro-4-thiophen-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-ethoxy-1,1,1-trifluoro-4-thiophen-2-ylbut-3-en-2-one
PubChem CID139216719
Molecular FormulaC10H9F3O2S
Molecular Weight250.24 g/mol
Exact Mass250.03
IUPAC Name(Z)-4-ethoxy-1,1,1-trifluoro-4-thiophen-2-ylbut-3-en-2-one
SMILESCCO/C(=C\C(=O)C(F)(F)F)c1cccs1
InChIInChI=1S/C10H9F3O2S/c1-2-15-7(8-4-3-5-16-8)6-9(14)10(11,12)13/h3-6H,2H2,1H3/b7-6-
InChIKeyKVMXUNFAEGUGFQ-SREVYHEPSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-ethoxy-1,1,1-trifluoro-4-thiophen-2-ylbut-3-en-2-one?
The IUPAC name of (Z)-4-ethoxy-1,1,1-trifluoro-4-thiophen-2-ylbut-3-en-2-one (CID 139216719) is (Z)-4-ethoxy-1,1,1-trifluoro-4-thiophen-2-ylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-ethoxy-1,1,1-trifluoro-4-thiophen-2-ylbut-3-en-2-one?
The canonical SMILES for (Z)-4-ethoxy-1,1,1-trifluoro-4-thiophen-2-ylbut-3-en-2-one is CCO/C(=C\C(=O)C(F)(F)F)c1cccs1.
What is the InChIKey of (Z)-4-ethoxy-1,1,1-trifluoro-4-thiophen-2-ylbut-3-en-2-one?
The InChIKey is KVMXUNFAEGUGFQ-SREVYHEPSA-N. The full InChI is InChI=1S/C10H9F3O2S/c1-2-15-7(8-4-3-5-16-8)6-9(14)10(11,12)13/h3-6H,2H2,1H3/b7-6-.
What are the key properties of (Z)-4-ethoxy-1,1,1-trifluoro-4-thiophen-2-ylbut-3-en-2-one?
(Z)-4-ethoxy-1,1,1-trifluoro-4-thiophen-2-ylbut-3-en-2-one has a molecular weight of 250.24 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-ethoxy-1,1,1-trifluoro-4-thiophen-2-ylbut-3-en-2-one is sourced from PubChem (CID 139216719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).