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

C8H5F6NOS — CID 106782582

IUPAC4,4,4-trifluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H5F6NOS/c9-7(10,11)2-1-4(16)5-3-15-6(17-5)8(12,13)14/h3H,1-2H2
InChIKeyPKNDRYOHBJAYJH-UHFFFAOYSA-N
MW277.19 g/mol
LogP3.69
Rot. Bonds3

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

4,4,4-trifluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 106782582) has the molecular formula C8H5F6NOS and a molecular weight of 277.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID106782582
Molecular FormulaC8H5F6NOS
Molecular Weight277.19 g/mol
Exact Mass277.00
IUPAC Name4,4,4-trifluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H5F6NOS/c9-7(10,11)2-1-4(16)5-3-15-6(17-5)8(12,13)14/h3H,1-2H2
InChIKeyPKNDRYOHBJAYJH-UHFFFAOYSA-N
XLogP3.69
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-Methyl-1,3-thiazol-5-yl)ethan-1-one
CID 20815186
1-(2-Chloro-1,3-thiazol-5-yl)-2,2-difluoroethan-1-one
CID 165972733
2,2,2-Trifluoro-1-(2-methyl-1,3-thiazol-5-yl)ethan-1-one
CID 57620089
1-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-5-yl]ethanone
CID 62652804
Ethanone, 1-(2-bromo-5-thiazolyl)-2,2,2-trifluoro-
CID 67324338
2,2,2-Trifluoro-1-(1,3-thiazol-5-yl)ethan-1-one
CID 69192063
1-[2-(Fluoromethyl)-1,3-thiazol-5-yl]ethanone
CID 69675720
1-(2-(Trifluoromethyl)thiazol-5-yl)ethanone
CID 72214632
2,2-Difluoro-1-(1,3-thiazol-5-yl)ethan-1-one
CID 87864891
2-Methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 106782432
2,2,2-Trifluoro-1-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]ethanone
CID 117719632
1-[2-(2,2,2-Trifluoroethyl)-1,3-thiazol-5-yl]propan-1-one
CID 129269984

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (CID 106782582) is 4,4,4-trifluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is O=C(CCC(F)(F)F)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 4,4,4-trifluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is PKNDRYOHBJAYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F6NOS/c9-7(10,11)2-1-4(16)5-3-15-6(17-5)8(12,13)14/h3H,1-2H2.
What are the key properties of 4,4,4-trifluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
4,4,4-trifluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 277.19 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 106782582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).