4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

C9H10F3NO2S — CID 106782506

IUPAC4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCOCCCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NO2S/c1-15-4-2-3-6(14)7-5-13-8(16-7)9(10,11)12/h5H,2-4H2,1H3
InChIKeyVADHKYFUGIGKQB-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.77
Rot. Bonds5

About 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 106782506) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID106782506
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCOCCCC(=O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H10F3NO2S/c1-15-4-2-3-6(14)7-5-13-8(16-7)9(10,11)12/h5H,2-4H2,1H3
InChIKeyVADHKYFUGIGKQB-UHFFFAOYSA-N
XLogP2.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.77
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

1-[2-(2,2,2-Trifluoroethoxy)-1,3-thiazol-5-yl]ethanone
CID 58629012
2-Methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782432
1-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-5-yl]propan-1-one
CID 129269984
Methyl 2,4-dioxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butanoate
CID 135316811
2,2-Dimethyl-1-[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]propan-1-one
CID 137444337
(2-Methyl-1,3-thiazol-5-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
CID 165405000
Ethane;1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 170758118
1-[2-(2,2,2-Trifluoroethoxy)-1,3-thiazol-5-yl]propan-1-one
CID 174708921
1-[2-(3,3,3-Trifluoropropyl)-1,3-thiazol-5-yl]ethanone
CID 79964750
4,4,4-Trifluoro-1-(1,3-thiazol-5-yl)butan-1-one
CID 80477340
Ethyl 2,2-difluoro-3-oxo-3-(1,3-thiazol-5-yl)propanoate
CID 80478332
1-(1,3-Thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146912

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (CID 106782506) is 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is COCCCC(=O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is VADHKYFUGIGKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-15-4-2-3-6(14)7-5-13-8(16-7)9(10,11)12/h5H,2-4H2,1H3.
What are the key properties of 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 253.24 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 106782506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).