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

C9H11F3N2OS — CID 105106787

IUPAC4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-one
SMILESCCCc1nnsc1C(=O)CCC(F)(F)F
InChIInChI=1S/C9H11F3N2OS/c1-2-3-6-8(16-14-13-6)7(15)4-5-9(10,11)12/h2-5H2,1H3
InChIKeyIPDGRDNIOUKSSM-UHFFFAOYSA-N
MW252.26 g/mol
LogP3.02
Rot. Bonds5

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

4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-one (PubChem CID 105106787) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-one
PubChem CID105106787
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-one
SMILESCCCc1nnsc1C(=O)CCC(F)(F)F
InChIInChI=1S/C9H11F3N2OS/c1-2-3-6-8(16-14-13-6)7(15)4-5-9(10,11)12/h2-5H2,1H3
InChIKeyIPDGRDNIOUKSSM-UHFFFAOYSA-N
XLogP3.02
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 53.02
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-propylthiadiazol-5-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-one (CID 105106787) is 4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-one is CCCc1nnsc1C(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-one?
The InChIKey is IPDGRDNIOUKSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2OS/c1-2-3-6-8(16-14-13-6)7(15)4-5-9(10,11)12/h2-5H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-one?
4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-one has a molecular weight of 252.26 g/mol, XLogP of 3.02, 5 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-propylthiadiazol-5-yl)butan-1-one is sourced from PubChem (CID 105106787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).