1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)propan-1-one

C11H12ClF3O2S — CID 82789974

IUPAC1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)propan-1-one
SMILESCC(OCCCC(F)(F)F)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C11H12ClF3O2S/c1-7(17-6-2-5-11(13,14)15)10(16)8-3-4-9(12)18-8/h3-4,7H,2,5-6H2,1H3
InChIKeyWKFMDHDMIWHQQL-UHFFFAOYSA-N
MW300.73 g/mol
LogP4.33
Rot. Bonds6

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

1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)propan-1-one (PubChem CID 82789974) has the molecular formula C11H12ClF3O2S and a molecular weight of 300.73 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)propan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)propan-1-one
PubChem CID82789974
Molecular FormulaC11H12ClF3O2S
Molecular Weight300.73 g/mol
Exact Mass300.02
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)propan-1-one
SMILESCC(OCCCC(F)(F)F)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C11H12ClF3O2S/c1-7(17-6-2-5-11(13,14)15)10(16)8-3-4-9(12)18-8/h3-4,7H,2,5-6H2,1H3
InChIKeyWKFMDHDMIWHQQL-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.73
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)propan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)propan-1-one (CID 82789974) is 1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)propan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)propan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)propan-1-one is CC(OCCCC(F)(F)F)C(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)propan-1-one?
The InChIKey is WKFMDHDMIWHQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3O2S/c1-7(17-6-2-5-11(13,14)15)10(16)8-3-4-9(12)18-8/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)propan-1-one?
1-(5-chlorothiophen-2-yl)-2-(4,4,4-trifluorobutoxy)propan-1-one has a molecular weight of 300.73 g/mol, XLogP of 4.33, 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)propan-1-one is sourced from PubChem (CID 82789974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).