1-(5-chlorothiophen-2-yl)-2-(2,2-difluoroethoxy)propan-1-one

C9H9ClF2O2S — CID 82006193

IUPAC1-(5-chlorothiophen-2-yl)-2-(2,2-difluoroethoxy)propan-1-one
SMILESCC(OCC(F)F)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H9ClF2O2S/c1-5(14-4-8(11)12)9(13)6-2-3-7(10)15-6/h2-3,5,8H,4H2,1H3
InChIKeyITQNFECCYYERPA-UHFFFAOYSA-N
MW254.69 g/mol
LogP3.25
Rot. Bonds5

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

1-(5-chlorothiophen-2-yl)-2-(2,2-difluoroethoxy)propan-1-one (PubChem CID 82006193) has the molecular formula C9H9ClF2O2S and a molecular weight of 254.69 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-2-(2,2-difluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-2-(2,2-difluoroethoxy)propan-1-one
PubChem CID82006193
Molecular FormulaC9H9ClF2O2S
Molecular Weight254.69 g/mol
Exact Mass254.00
IUPAC Name1-(5-chlorothiophen-2-yl)-2-(2,2-difluoroethoxy)propan-1-one
SMILESCC(OCC(F)F)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H9ClF2O2S/c1-5(14-4-8(11)12)9(13)6-2-3-7(10)15-6/h2-3,5,8H,4H2,1H3
InChIKeyITQNFECCYYERPA-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(2,2-difluoroethoxy)propan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-2-(2,2-difluoroethoxy)propan-1-one (CID 82006193) is 1-(5-chlorothiophen-2-yl)-2-(2,2-difluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-2-(2,2-difluoroethoxy)propan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-2-(2,2-difluoroethoxy)propan-1-one is CC(OCC(F)F)C(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-2-(2,2-difluoroethoxy)propan-1-one?
The InChIKey is ITQNFECCYYERPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2O2S/c1-5(14-4-8(11)12)9(13)6-2-3-7(10)15-6/h2-3,5,8H,4H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-2-(2,2-difluoroethoxy)propan-1-one?
1-(5-chlorothiophen-2-yl)-2-(2,2-difluoroethoxy)propan-1-one has a molecular weight of 254.69 g/mol, XLogP of 3.25, 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-(2,2-difluoroethoxy)propan-1-one is sourced from PubChem (CID 82006193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).