4-(2,2-difluoroethoxy)-1-(1,3-thiazol-2-yl)butan-2-one

C9H11F2NO2S — CID 103147287

IUPAC4-(2,2-difluoroethoxy)-1-(1,3-thiazol-2-yl)butan-2-one
SMILESO=C(CCOCC(F)F)Cc1nccs1
InChIInChI=1S/C9H11F2NO2S/c10-8(11)6-14-3-1-7(13)5-9-12-2-4-15-9/h2,4,8H,1,3,5-6H2
InChIKeySAMDREUBFQLLMW-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.93
Rot. Bonds7

About 4-(2,2-difluoroethoxy)-1-(1,3-thiazol-2-yl)butan-2-one

4-(2,2-difluoroethoxy)-1-(1,3-thiazol-2-yl)butan-2-one (PubChem CID 103147287) has the molecular formula C9H11F2NO2S and a molecular weight of 235.25 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-(1,3-thiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-(1,3-thiazol-2-yl)butan-2-one
PubChem CID103147287
Molecular FormulaC9H11F2NO2S
Molecular Weight235.25 g/mol
Exact Mass235.05
IUPAC Name4-(2,2-difluoroethoxy)-1-(1,3-thiazol-2-yl)butan-2-one
SMILESO=C(CCOCC(F)F)Cc1nccs1
InChIInChI=1S/C9H11F2NO2S/c10-8(11)6-14-3-1-7(13)5-9-12-2-4-15-9/h2,4,8H,1,3,5-6H2
InChIKeySAMDREUBFQLLMW-UHFFFAOYSA-N
XLogP1.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(2,2-difluoroethoxy)-1-(1,3-thiazol-2-yl)butan-2-one?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-(1,3-thiazol-2-yl)butan-2-one (CID 103147287) is 4-(2,2-difluoroethoxy)-1-(1,3-thiazol-2-yl)butan-2-one.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-(1,3-thiazol-2-yl)butan-2-one?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-(1,3-thiazol-2-yl)butan-2-one is O=C(CCOCC(F)F)Cc1nccs1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-(1,3-thiazol-2-yl)butan-2-one?
The InChIKey is SAMDREUBFQLLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO2S/c10-8(11)6-14-3-1-7(13)5-9-12-2-4-15-9/h2,4,8H,1,3,5-6H2.
What are the key properties of 4-(2,2-difluoroethoxy)-1-(1,3-thiazol-2-yl)butan-2-one?
4-(2,2-difluoroethoxy)-1-(1,3-thiazol-2-yl)butan-2-one has a molecular weight of 235.25 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxy)-1-(1,3-thiazol-2-yl)butan-2-one is sourced from PubChem (CID 103147287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).