2,2,4,4,4-pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one

C14H9F5O2S — CID 71505977

IUPAC2,2,4,4,4-pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one
SMILESO=C(c1ccccc1)C(F)(F)C(O)(c1cccs1)C(F)(F)F
InChIInChI=1S/C14H9F5O2S/c15-13(16,11(20)9-5-2-1-3-6-9)12(21,14(17,18)19)10-7-4-8-22-10/h1-8,21H
InChIKeyVMHNVNGFZOQFFM-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.02
Rot. Bonds4

About 2,2,4,4,4-pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one

2,2,4,4,4-pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one (PubChem CID 71505977) has the molecular formula C14H9F5O2S and a molecular weight of 336.28 g/mol. Its IUPAC name is 2,2,4,4,4-pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name2,2,4,4,4-pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one
PubChem CID71505977
Molecular FormulaC14H9F5O2S
Molecular Weight336.28 g/mol
Exact Mass336.02
IUPAC Name2,2,4,4,4-pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one
SMILESO=C(c1ccccc1)C(F)(F)C(O)(c1cccs1)C(F)(F)F
InChIInChI=1S/C14H9F5O2S/c15-13(16,11(20)9-5-2-1-3-6-9)12(21,14(17,18)19)10-7-4-8-22-10/h1-8,21H
InChIKeyVMHNVNGFZOQFFM-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
5-Phenyl-2-Thiophenecarboxylic Acid
CID 736494
2-(2-Thienylcarbonyl)benzoic acid
CID 282654
4,4,4-Trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one
CID 2832877
3-[(2-Thienylthio)methyl]benzoic acid
CID 2819674
2-[5-(2-Fluorobenzoyl)-2-thienyl]acetic acid
CID 1486757
3-[5-(Trifluoroacetyl)thiophen-2-yl]benzoic Acid
CID 24896624
4-[5-(Trifluoroacetyl)-2-thienyl]benzoic acid
CID 44541232
5W-0275
CID 5355846
3-(Thien-2-yl)benzoic acid
CID 736861
5-(4-Fluorophenyl)thiophene-2-carboxylic acid
CID 1873401

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,4-pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one?
The IUPAC name of 2,2,4,4,4-pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one (CID 71505977) is 2,2,4,4,4-pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 2,2,4,4,4-pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one?
The canonical SMILES for 2,2,4,4,4-pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one is O=C(c1ccccc1)C(F)(F)C(O)(c1cccs1)C(F)(F)F.
What is the InChIKey of 2,2,4,4,4-pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one?
The InChIKey is VMHNVNGFZOQFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F5O2S/c15-13(16,11(20)9-5-2-1-3-6-9)12(21,14(17,18)19)10-7-4-8-22-10/h1-8,21H.
What are the key properties of 2,2,4,4,4-pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one?
2,2,4,4,4-pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one has a molecular weight of 336.28 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,4-pentafluoro-3-hydroxy-1-phenyl-3-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 71505977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).