1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-one

C7H4ClF3OS — CID 43161030

IUPAC1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C7H4ClF3OS/c8-6-2-1-5(13-6)4(12)3-7(9,10)11/h1-2H,3H2
InChIKeyOKOQAGPXDYAECD-UHFFFAOYSA-N
MW228.62 g/mol
LogP3.54
Rot. Bonds2

About 1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-one

1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-one (PubChem CID 43161030) has the molecular formula C7H4ClF3OS and a molecular weight of 228.62 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-one
PubChem CID43161030
Molecular FormulaC7H4ClF3OS
Molecular Weight228.62 g/mol
Exact Mass227.96
IUPAC Name1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C7H4ClF3OS/c8-6-2-1-5(13-6)4(12)3-7(9,10)11/h1-2H,3H2
InChIKeyOKOQAGPXDYAECD-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.62
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-one (CID 43161030) is 1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-one?
The InChIKey is OKOQAGPXDYAECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3OS/c8-6-2-1-5(13-6)4(12)3-7(9,10)11/h1-2H,3H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-one?
1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-one has a molecular weight of 228.62 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 43161030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).