3-[2-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one

C12H9F3O2S — CID 174863580

IUPAC3-[2-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one
SMILESO=c1occcc1CCc1cc(C(F)(F)F)cs1
InChIInChI=1S/C12H9F3O2S/c13-12(14,15)9-6-10(18-7-9)4-3-8-2-1-5-17-11(8)16/h1-2,5-7H,3-4H2
InChIKeyGLPHXPKBYUKLEE-UHFFFAOYSA-N
MW274.26 g/mol
LogP3.51
Rot. Bonds3

About 3-[2-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one

3-[2-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one (PubChem CID 174863580) has the molecular formula C12H9F3O2S and a molecular weight of 274.26 g/mol. Its IUPAC name is 3-[2-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one.

Molecular Properties

Compound Name3-[2-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one
PubChem CID174863580
Molecular FormulaC12H9F3O2S
Molecular Weight274.26 g/mol
Exact Mass274.03
IUPAC Name3-[2-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one
SMILESO=c1occcc1CCc1cc(C(F)(F)F)cs1
InChIInChI=1S/C12H9F3O2S/c13-12(14,15)9-6-10(18-7-9)4-3-8-2-1-5-17-11(8)16/h1-2,5-7H,3-4H2
InChIKeyGLPHXPKBYUKLEE-UHFFFAOYSA-N
XLogP3.51
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

thiophen-2-yl-[2-(trifluoromethyl)-4a,5,6,8a-tetrahydro-4H-chromen-3-yl]methanone
CID 15530343
ethyl (E)-3-fluoro-2-phenyl-3-thiophen-3-ylprop-2-enoate
CID 162415928
ethyl (4S,5R)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)cyclopentene-1-carboxylate
CID 168352072
ethyl (2E,4E)-3-fluoro-2-phenyl-5-thiophen-2-ylpenta-2,4-dienoate
CID 177852459
(2-Thienyl)-2 h-pyran-2-one
CID 50901676
2,2,2-Trifluoroethyl 2-(thiophen-2-ylmethyl)prop-2-enoate
CID 70568835
[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-Hexadecafluoro-9-(trifluoromethyl)decyl] 2-(thiophen-2-ylmethyl)prop-2-enoate
CID 88433150
ethyl 5-acetyl-2-fluoro-6-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 122392929
Ethyl 5-oxo-4-thiophen-2-yl-2-(trifluoromethyl)pent-4-enoate
CID 141259130
3-(4-fluorophenyl)-4-thiophen-2-yl-2H-furan-5-one
CID 142465171
3-(3-fluorophenyl)-4-thiophen-2-yl-2H-furan-5-one
CID 155005173
methyl 6-methylidene-2-thiophen-2-yl-2-(trifluoromethyl)-3H-pyran-4-carboxylate
CID 170555243

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one?
The IUPAC name of 3-[2-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one (CID 174863580) is 3-[2-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one.
What is the SMILES notation for 3-[2-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one?
The canonical SMILES for 3-[2-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one is O=c1occcc1CCc1cc(C(F)(F)F)cs1.
What is the InChIKey of 3-[2-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one?
The InChIKey is GLPHXPKBYUKLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O2S/c13-12(14,15)9-6-10(18-7-9)4-3-8-2-1-5-17-11(8)16/h1-2,5-7H,3-4H2.
What are the key properties of 3-[2-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one?
3-[2-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one has a molecular weight of 274.26 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(trifluoromethyl)thiophen-2-yl]ethyl]pyran-2-one is sourced from PubChem (CID 174863580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).