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

C10H13F2NO2S — CID 103147274

IUPAC4-(2,2-difluoroethoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
SMILESCc1nc(CC(=O)CCOCC(F)F)cs1
InChIInChI=1S/C10H13F2NO2S/c1-7-13-8(6-16-7)4-9(14)2-3-15-5-10(11)12/h6,10H,2-5H2,1H3
InChIKeyNTOQJIPHXOAZLC-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.23
Rot. Bonds7

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

4-(2,2-difluoroethoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one (PubChem CID 103147274) has the molecular formula C10H13F2NO2S and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one.

Molecular Properties

Compound Name4-(2,2-difluoroethoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
PubChem CID103147274
Molecular FormulaC10H13F2NO2S
Molecular Weight249.28 g/mol
Exact Mass249.06
IUPAC Name4-(2,2-difluoroethoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
SMILESCc1nc(CC(=O)CCOCC(F)F)cs1
InChIInChI=1S/C10H13F2NO2S/c1-7-13-8(6-16-7)4-9(14)2-3-15-5-10(11)12/h6,10H,2-5H2,1H3
InChIKeyNTOQJIPHXOAZLC-UHFFFAOYSA-N
XLogP2.23
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.23
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-(2-methyl-1,3-thiazol-4-yl)butan-2-one?
The IUPAC name of 4-(2,2-difluoroethoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one (CID 103147274) is 4-(2,2-difluoroethoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one.
What is the SMILES notation for 4-(2,2-difluoroethoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one?
The canonical SMILES for 4-(2,2-difluoroethoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one is Cc1nc(CC(=O)CCOCC(F)F)cs1.
What is the InChIKey of 4-(2,2-difluoroethoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one?
The InChIKey is NTOQJIPHXOAZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2S/c1-7-13-8(6-16-7)4-9(14)2-3-15-5-10(11)12/h6,10H,2-5H2,1H3.
What are the key properties of 4-(2,2-difluoroethoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one?
4-(2,2-difluoroethoxy)-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one has a molecular weight of 249.28 g/mol, XLogP of 2.23, 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-(2-methyl-1,3-thiazol-4-yl)butan-2-one is sourced from PubChem (CID 103147274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).