4,4,4-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one

C9H11F3N2OS — CID 105106888

IUPAC4,4,4-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one
SMILESCC(C)c1nnsc1C(=O)CCC(F)(F)F
InChIInChI=1S/C9H11F3N2OS/c1-5(2)7-8(16-14-13-7)6(15)3-4-9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyWPYXKOOXIKXWLJ-UHFFFAOYSA-N
MW252.26 g/mol
LogP3.19
Rot. Bonds4

About 4,4,4-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one

4,4,4-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one (PubChem CID 105106888) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one
PubChem CID105106888
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name4,4,4-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one
SMILESCC(C)c1nnsc1C(=O)CCC(F)(F)F
InChIInChI=1S/C9H11F3N2OS/c1-5(2)7-8(16-14-13-7)6(15)3-4-9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyWPYXKOOXIKXWLJ-UHFFFAOYSA-N
XLogP3.19
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Cyclopropyl-1,2,3-thiadiazol-5-yl)ethan-1-one
CID 59432060
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
1-(4-Tert-butylthiadiazol-5-yl)-4,4,4-trifluorobutan-1-one
CID 105106810
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

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one (CID 105106888) is 4,4,4-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one is CC(C)c1nnsc1C(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one?
The InChIKey is WPYXKOOXIKXWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2OS/c1-5(2)7-8(16-14-13-7)6(15)3-4-9(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one?
4,4,4-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one has a molecular weight of 252.26 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-propan-2-ylthiadiazol-5-yl)butan-1-one is sourced from PubChem (CID 105106888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).