1-(5-chlorothiophen-2-yl)-2-(3,3,3-trifluoropropoxy)ethanone

C9H8ClF3O2S — CID 82954156

IUPAC1-(5-chlorothiophen-2-yl)-2-(3,3,3-trifluoropropoxy)ethanone
SMILESO=C(COCCC(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C9H8ClF3O2S/c10-8-2-1-7(16-8)6(14)5-15-4-3-9(11,12)13/h1-2H,3-5H2
InChIKeyHWQLDGOJAYNILQ-UHFFFAOYSA-N
MW272.68 g/mol
LogP3.55
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-2-(3,3,3-trifluoropropoxy)ethanone

1-(5-chlorothiophen-2-yl)-2-(3,3,3-trifluoropropoxy)ethanone (PubChem CID 82954156) has the molecular formula C9H8ClF3O2S and a molecular weight of 272.68 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(3,3,3-trifluoropropoxy)ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(3,3,3-trifluoropropoxy)ethanone
PubChem CID82954156
Molecular FormulaC9H8ClF3O2S
Molecular Weight272.68 g/mol
Exact Mass271.99
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(3,3,3-trifluoropropoxy)ethanone
SMILESO=C(COCCC(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C9H8ClF3O2S/c10-8-2-1-7(16-8)6(14)5-15-4-3-9(11,12)13/h1-2H,3-5H2
InChIKeyHWQLDGOJAYNILQ-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] cyclopropanecarboxylate
CID 2426078
Ethyl 3-(5-chlorothiophen-2-yl)-3,3-difluoro-2-oxopropanoate
CID 146201746
2-(2-Chloroethoxy)-1-thiophen-2-ylethanone
CID 162405963
(E)-1-(5-chlorothiophen-2-yl)-5,5,5-trifluoropent-2-en-1-one
CID 19555387
1-(5-Chlorothiophen-2-yl)-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 43799428
1-Thiophen-2-yl-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799443
1-(5-Ethylthiophen-2-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799450
1-(5-Methylthiophen-2-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799451
1-(5-Chlorothiophen-2-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799467
1-(5-Chlorothiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)propan-1-one
CID 43800942
2-(2,2,3,3-Tetrafluoropropoxy)-1-thiophen-2-ylethanone
CID 43800957
1-(5-Methylthiophen-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)ethanone
CID 43800965

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(3,3,3-trifluoropropoxy)ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(3,3,3-trifluoropropoxy)ethanone (CID 82954156) is 1-(5-chlorothiophen-2-yl)-2-(3,3,3-trifluoropropoxy)ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(3,3,3-trifluoropropoxy)ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(3,3,3-trifluoropropoxy)ethanone is O=C(COCCC(F)(F)F)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(3,3,3-trifluoropropoxy)ethanone?
The InChIKey is HWQLDGOJAYNILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O2S/c10-8-2-1-7(16-8)6(14)5-15-4-3-9(11,12)13/h1-2H,3-5H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(3,3,3-trifluoropropoxy)ethanone?
1-(5-chlorothiophen-2-yl)-2-(3,3,3-trifluoropropoxy)ethanone has a molecular weight of 272.68 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-2-(3,3,3-trifluoropropoxy)ethanone is sourced from PubChem (CID 82954156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).