1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)ethanone

C10H10ClF3O2S — CID 82789816

IUPAC1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)ethanone
SMILESO=C(COCCCC(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C10H10ClF3O2S/c11-9-3-2-8(17-9)7(15)6-16-5-1-4-10(12,13)14/h2-3H,1,4-6H2
InChIKeyMZEMWIXUDVJTEG-UHFFFAOYSA-N
MW286.70 g/mol
LogP3.94
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)ethanone

1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)ethanone (PubChem CID 82789816) has the molecular formula C10H10ClF3O2S and a molecular weight of 286.70 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)ethanone.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)ethanone
PubChem CID82789816
Molecular FormulaC10H10ClF3O2S
Molecular Weight286.70 g/mol
Exact Mass286.00
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)ethanone
SMILESO=C(COCCCC(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C10H10ClF3O2S/c11-9-3-2-8(17-9)7(15)6-16-5-1-4-10(12,13)14/h2-3H,1,4-6H2
InChIKeyMZEMWIXUDVJTEG-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.70
LogP ≤ 53.94
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-(4,4,4-trifluorobutoxy)ethanone?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)ethanone (CID 82789816) is 1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)ethanone.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)ethanone?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)ethanone is O=C(COCCCC(F)(F)F)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)ethanone?
The InChIKey is MZEMWIXUDVJTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3O2S/c11-9-3-2-8(17-9)7(15)6-16-5-1-4-10(12,13)14/h2-3H,1,4-6H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)ethanone?
1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)ethanone has a molecular weight of 286.70 g/mol, XLogP of 3.94, 6 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-(4,4,4-trifluorobutoxy)ethanone is sourced from PubChem (CID 82789816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).