1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C9H10F3NO2S — CID 103146912

IUPAC1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)(F)F)Cc1cncs1
InChIInChI=1S/C9H10F3NO2S/c10-9(11,12)5-15-2-1-7(14)3-8-4-13-6-16-8/h4,6H,1-3,5H2
InChIKeyYTSMIMDQKHXPOG-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.22
Rot. Bonds6

About 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 103146912) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID103146912
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)(F)F)Cc1cncs1
InChIInChI=1S/C9H10F3NO2S/c10-9(11,12)5-15-2-1-7(14)3-8-4-13-6-16-8/h4,6H,1-3,5H2
InChIKeyYTSMIMDQKHXPOG-UHFFFAOYSA-N
XLogP2.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.22
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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Related Compounds

4-(2,2-Difluoroethoxy)-1-(1,3-thiazol-5-yl)butan-2-one
CID 103147227
1-(1,3-Thiazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214343
4,4,4-Trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one
CID 103311562
1-(2,2,3,3-Tetrafluoropropoxy)-3-(1,3-thiazol-5-yl)propan-2-one
CID 103473773
4-Methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782506
3-Methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106782632
Ethyl 4-oxo-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pentanoate
CID 106784105
4-Ethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784866
3,3,4,4-Tetrafluoro-1-(1,3-thiazol-5-yl)butan-2-one
CID 108053254
3,3,4,4,4-Pentafluoro-1-(1,3-thiazol-5-yl)butan-2-one
CID 108095997
4,4,4-Trifluoro-1-(1,3-thiazol-5-yl)butan-2-one
CID 112642257
1,1,1-Trifluoro-3-(1,3-thiazol-5-yl)propan-2-one
CID 112642294

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 103146912) is 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is O=C(CCOCC(F)(F)F)Cc1cncs1.
What is the InChIKey of 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is YTSMIMDQKHXPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c10-9(11,12)5-15-2-1-7(14)3-8-4-13-6-16-8/h4,6H,1-3,5H2.
What are the key properties of 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 253.24 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 103146912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).