1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one

C10H13F3N2OS — CID 105106810

IUPAC1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one
SMILESCC(C)(C)c1nnsc1C(=O)CCC(F)(F)F
InChIInChI=1S/C10H13F3N2OS/c1-9(2,3)8-7(17-15-14-8)6(16)4-5-10(11,12)13/h4-5H2,1-3H3
InChIKeyAATFZEVMSIYJQB-UHFFFAOYSA-N
MW266.29 g/mol
LogP3.36
Rot. Bonds3

About 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one

1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one (PubChem CID 105106810) has the molecular formula C10H13F3N2OS and a molecular weight of 266.29 g/mol. Its IUPAC name is 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one
PubChem CID105106810
Molecular FormulaC10H13F3N2OS
Molecular Weight266.29 g/mol
Exact Mass266.07
IUPAC Name1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one
SMILESCC(C)(C)c1nnsc1C(=O)CCC(F)(F)F
InChIInChI=1S/C10H13F3N2OS/c1-9(2,3)8-7(17-15-14-8)6(16)4-5-10(11,12)13/h4-5H2,1-3H3
InChIKeyAATFZEVMSIYJQB-UHFFFAOYSA-N
XLogP3.36
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,4,4-Trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-one
CID 105106787
4,4,4-Trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-one
CID 105106804
4,4,4-Trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one
CID 105106888
1-(4-Ethylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one
CID 105106889
5,5,5-Trifluoro-1-(4-propylthiadiazol-5-yl)pentan-1-one
CID 105123272
5,5,5-Trifluoro-1-(4-methylthiadiazol-5-yl)pentan-1-one
CID 105123294
1-(4-Tert-butylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one
CID 105123305
5,5,5-Trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)pentan-1-one
CID 105123403
1-(4-Ethylthiadiazol-5-yl)-5,5,5-trifluoropentan-1-one
CID 105123405
1-(4-Tert-butylthiadiazol-5-yl)-2-(3,3-difluorocyclopentyl)ethanone
CID 114225617
2-(3,3-Difluorocyclopentyl)-1-(4-propylthiadiazol-5-yl)ethanone
CID 114225634
1-[4-(2,2-Difluoroacetyl)thiadiazol-5-yl]butan-1-one
CID 154408014

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one (CID 105106810) is 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one is CC(C)(C)c1nnsc1C(=O)CCC(F)(F)F.
What is the InChIKey of 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one?
The InChIKey is AATFZEVMSIYJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2OS/c1-9(2,3)8-7(17-15-14-8)6(16)4-5-10(11,12)13/h4-5H2,1-3H3.
What are the key properties of 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one?
1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one has a molecular weight of 266.29 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 105106810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).