ethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate

C9H9F3O2S — CID 164670939

IUPACethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate
SMILESCCOC(=O)[C@@H](c1ccsc1)C(F)(F)F
InChIInChI=1S/C9H9F3O2S/c1-2-14-8(13)7(9(10,11)12)6-3-4-15-5-6/h3-5,7H,2H2,1H3/t7-/m1/s1
InChIKeyHHLFAHARLMYIDY-SSDOTTSWSA-N
MW238.23 g/mol
LogP2.96
Rot. Bonds3

About ethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate

ethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate (PubChem CID 164670939) has the molecular formula C9H9F3O2S and a molecular weight of 238.23 g/mol. Its IUPAC name is ethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate
PubChem CID164670939
Molecular FormulaC9H9F3O2S
Molecular Weight238.23 g/mol
Exact Mass238.03
IUPAC Nameethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate
SMILESCCOC(=O)[C@@H](c1ccsc1)C(F)(F)F
InChIInChI=1S/C9H9F3O2S/c1-2-14-8(13)7(9(10,11)12)6-3-4-15-5-6/h3-5,7H,2H2,1H3/t7-/m1/s1
InChIKeyHHLFAHARLMYIDY-SSDOTTSWSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl (3-thienyl)malonate
CID 3015942
2-(Thiophen-3-yl)propanoic acid
CID 13134867
Methyl 3-thienylacetate
CID 94041
Icosa-5,8,11,14-tetraenoic acid 2-thiophen-3-yl-ethyl ester
CID 11015192
Ethyl 3-thiopheneacetate
CID 520865
alpha,alpha-Dimethyl-3-thiopheneacetic acid
CID 19092029
Ethyl 2,2-difluoro-2-(3-methylthiophen-2-yl)acetate
CID 79990890
tert-Butyl 2-(thiophen-3-yl)-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961909
Ethyl 2-(thiophen-2-yl)-2-((trifluoromethyl)thio)penta-3,4-dienoate
CID 126961921
Ethyl 2-(thiophen-3-yl)-2-((trifluoromethyl)thio)pent-4-enoate
CID 126961940
trans-methyl (1R,2S)-2-(1,1-difluoroprop-2-enyl)-1-thiophen-3-ylcyclopropane-1-carboxylate
CID 177849862
Ethyl 3,3-difluoro-2-thiophen-3-ylprop-2-enoate
CID 177852424

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate?
The IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate (CID 164670939) is ethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate.
What is the SMILES notation for ethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate?
The canonical SMILES for ethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate is CCOC(=O)[C@@H](c1ccsc1)C(F)(F)F.
What is the InChIKey of ethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate?
The InChIKey is HHLFAHARLMYIDY-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H9F3O2S/c1-2-14-8(13)7(9(10,11)12)6-3-4-15-5-6/h3-5,7H,2H2,1H3/t7-/m1/s1.
What are the key properties of ethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate?
ethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate has a molecular weight of 238.23 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3,3,3-trifluoro-2-thiophen-3-ylpropanoate is sourced from PubChem (CID 164670939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).