(E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one

C9H6ClF3OS — CID 19555387

IUPAC(E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one
SMILESO=C(/C=C/CC(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C9H6ClF3OS/c10-8-4-3-7(15-8)6(14)2-1-5-9(11,12)13/h1-4H,5H2/b2-1+
InChIKeyLKVSNALJAQRLJK-OWOJBTEDSA-N
MW254.66 g/mol
LogP4.09
Rot. Bonds3

About (E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one

(E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one (PubChem CID 19555387) has the molecular formula C9H6ClF3OS and a molecular weight of 254.66 g/mol. Its IUPAC name is (E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one
PubChem CID19555387
Molecular FormulaC9H6ClF3OS
Molecular Weight254.66 g/mol
Exact Mass253.98
IUPAC Name(E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one
SMILESO=C(/C=C/CC(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C9H6ClF3OS/c10-8-4-3-7(15-8)6(14)2-1-5-9(11,12)13/h1-4H,5H2/b2-1+
InChIKeyLKVSNALJAQRLJK-OWOJBTEDSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.66
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one?
The IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one (CID 19555387) is (E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one?
The canonical SMILES for (E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one is O=C(/C=C/CC(F)(F)F)c1ccc(Cl)s1.
What is the InChIKey of (E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one?
The InChIKey is LKVSNALJAQRLJK-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6ClF3OS/c10-8-4-3-7(15-8)6(14)2-1-5-9(11,12)13/h1-4H,5H2/b2-1+.
What are the key properties of (E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one?
(E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one has a molecular weight of 254.66 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one is sourced from PubChem (CID 19555387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).