4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-one

C7H7F3N2OS — CID 105106804

IUPAC4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-one
SMILESCc1nnsc1C(=O)CCC(F)(F)F
InChIInChI=1S/C7H7F3N2OS/c1-4-6(14-12-11-4)5(13)2-3-7(8,9)10/h2-3H2,1H3
InChIKeyULDOQLIVIWAPAR-UHFFFAOYSA-N
MW224.21 g/mol
LogP2.37
Rot. Bonds3

About 4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-one

4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-one (PubChem CID 105106804) has the molecular formula C7H7F3N2OS and a molecular weight of 224.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-one
PubChem CID105106804
Molecular FormulaC7H7F3N2OS
Molecular Weight224.21 g/mol
Exact Mass224.02
IUPAC Name4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-one
SMILESCc1nnsc1C(=O)CCC(F)(F)F
InChIInChI=1S/C7H7F3N2OS/c1-4-6(14-12-11-4)5(13)2-3-7(8,9)10/h2-3H2,1H3
InChIKeyULDOQLIVIWAPAR-UHFFFAOYSA-N
XLogP2.37
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-one (CID 105106804) is 4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-one is Cc1nnsc1C(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-one?
The InChIKey is ULDOQLIVIWAPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2OS/c1-4-6(14-12-11-4)5(13)2-3-7(8,9)10/h2-3H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-one?
4,4,4-trifluoro-1-(4-methylthiadiazol-5-yl)butan-1-one has a molecular weight of 224.21 g/mol, XLogP of 2.37, 3 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-methylthiadiazol-5-yl)butan-1-one is sourced from PubChem (CID 105106804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).