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

C14H11F3O2S — CID 2832877

IUPAC4,4,4-trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one
SMILESO=C(CC(O)(c1ccccc1)C(F)(F)F)c1cccs1
InChIInChI=1S/C14H11F3O2S/c15-14(16,17)13(19,10-5-2-1-3-6-10)9-11(18)12-7-4-8-20-12/h1-8,19H,9H2
InChIKeyDRBLFYFYWKRWMI-UHFFFAOYSA-N
MW300.30 g/mol
LogP3.77
Rot. Bonds4

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

4,4,4-trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one (PubChem CID 2832877) has the molecular formula C14H11F3O2S and a molecular weight of 300.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one
PubChem CID2832877
Molecular FormulaC14H11F3O2S
Molecular Weight300.30 g/mol
Exact Mass300.04
IUPAC Name4,4,4-trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one
SMILESO=C(CC(O)(c1ccccc1)C(F)(F)F)c1cccs1
InChIInChI=1S/C14H11F3O2S/c15-14(16,17)13(19,10-5-2-1-3-6-10)9-11(18)12-7-4-8-20-12/h1-8,19H,9H2
InChIKeyDRBLFYFYWKRWMI-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-Thienylcarbonyl)benzoic acid
CID 282654
4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
5-Phenyl-2-Thiophenecarboxylic Acid
CID 736494
3-[(2-Thienylthio)methyl]benzoic acid
CID 2819674
2-[5-(2-Fluorobenzoyl)-2-thienyl]acetic acid
CID 1486757
2-(5-Methylthiophene-2-carbonyl)benzoic acid
CID 3803726
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 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one (CID 2832877) is 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one is O=C(CC(O)(c1ccccc1)C(F)(F)F)c1cccs1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one?
The InChIKey is DRBLFYFYWKRWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O2S/c15-14(16,17)13(19,10-5-2-1-3-6-10)9-11(18)12-7-4-8-20-12/h1-8,19H,9H2.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one?
4,4,4-trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one has a molecular weight of 300.30 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-3-phenyl-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 2832877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).