4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one

C15H12F4O2S — CID 2832878

IUPAC4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one
SMILESO=C(CC(O)(c1ccccc1)C(F)(F)C(F)F)c1cccs1
InChIInChI=1S/C15H12F4O2S/c16-13(17)15(18,19)14(21,10-5-2-1-3-6-10)9-11(20)12-7-4-8-22-12/h1-8,13,21H,9H2
InChIKeyNQEQEWWIEDXSKV-UHFFFAOYSA-N
MW332.32 g/mol
LogP4.11
Rot. Bonds6

About 4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one

4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one (PubChem CID 2832878) has the molecular formula C15H12F4O2S and a molecular weight of 332.32 g/mol. Its IUPAC name is 4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one.

Molecular Properties

Compound Name4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one
PubChem CID2832878
Molecular FormulaC15H12F4O2S
Molecular Weight332.32 g/mol
Exact Mass332.05
IUPAC Name4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one
SMILESO=C(CC(O)(c1ccccc1)C(F)(F)C(F)F)c1cccs1
InChIInChI=1S/C15H12F4O2S/c16-13(17)15(18,19)14(21,10-5-2-1-3-6-10)9-11(20)12-7-4-8-22-12/h1-8,13,21H,9H2
InChIKeyNQEQEWWIEDXSKV-UHFFFAOYSA-N
XLogP4.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one?
The IUPAC name of 4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one (CID 2832878) is 4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one.
What is the SMILES notation for 4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one?
The canonical SMILES for 4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one is O=C(CC(O)(c1ccccc1)C(F)(F)C(F)F)c1cccs1.
What is the InChIKey of 4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one?
The InChIKey is NQEQEWWIEDXSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4O2S/c16-13(17)15(18,19)14(21,10-5-2-1-3-6-10)9-11(20)12-7-4-8-22-12/h1-8,13,21H,9H2.
What are the key properties of 4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one?
4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one has a molecular weight of 332.32 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetrafluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylpentan-1-one is sourced from PubChem (CID 2832878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).