2,2,3,3,4,4,4-heptafluoro-1-[4-(1,3-thiazol-5-yl)piperazin-1-yl]butan-1-one

C11H10F7N3OS — CID 574738

IUPAC2,2,3,3,4,4,4-heptafluoro-1-[4-(1,3-thiazol-5-yl)piperazin-1-yl]butan-1-one
SMILESO=C(N1CCN(c2cncs2)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F7N3OS/c12-9(13,10(14,15)11(16,17)18)8(22)21-3-1-20(2-4-21)7-5-19-6-23-7/h5-6H,1-4H2
InChIKeyIIYLMLIOFQQPDU-UHFFFAOYSA-N
MW365.27 g/mol
LogP2.62
Rot. Bonds3

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

2,2,3,3,4,4,4-heptafluoro-1-[4-(1,3-thiazol-5-yl)piperazin-1-yl]butan-1-one (PubChem CID 574738) has the molecular formula C11H10F7N3OS and a molecular weight of 365.27 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,3-thiazol-5-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-[4-(1,3-thiazol-5-yl)piperazin-1-yl]butan-1-one
PubChem CID574738
Molecular FormulaC11H10F7N3OS
Molecular Weight365.27 g/mol
Exact Mass365.04
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-[4-(1,3-thiazol-5-yl)piperazin-1-yl]butan-1-one
SMILESO=C(N1CCN(c2cncs2)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F7N3OS/c12-9(13,10(14,15)11(16,17)18)8(22)21-3-1-20(2-4-21)7-5-19-6-23-7/h5-6H,1-4H2
InChIKeyIIYLMLIOFQQPDU-UHFFFAOYSA-N
XLogP2.62
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,3-thiazol-5-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,3-thiazol-5-yl)piperazin-1-yl]butan-1-one (CID 574738) is 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,3-thiazol-5-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,3-thiazol-5-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,3-thiazol-5-yl)piperazin-1-yl]butan-1-one is O=C(N1CCN(c2cncs2)CC1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,3-thiazol-5-yl)piperazin-1-yl]butan-1-one?
The InChIKey is IIYLMLIOFQQPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F7N3OS/c12-9(13,10(14,15)11(16,17)18)8(22)21-3-1-20(2-4-21)7-5-19-6-23-7/h5-6H,1-4H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,3-thiazol-5-yl)piperazin-1-yl]butan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-[4-(1,3-thiazol-5-yl)piperazin-1-yl]butan-1-one has a molecular weight of 365.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-[4-(1,3-thiazol-5-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 574738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).