2,2,2-trifluoroethyl 2-thiophen-2-ylpyrrolidine-1-carboxylate

C11H12F3NO2S — CID 65173581

IUPAC2,2,2-trifluoroethyl 2-thiophen-2-ylpyrrolidine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCCC1c1cccs1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)7-17-10(16)15-5-1-3-8(15)9-4-2-6-18-9/h2,4,6,8H,1,3,5,7H2
InChIKeyMJBXNGQTCFPOAI-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.58
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-thiophen-2-ylpyrrolidine-1-carboxylate

2,2,2-trifluoroethyl 2-thiophen-2-ylpyrrolidine-1-carboxylate (PubChem CID 65173581) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-thiophen-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-thiophen-2-ylpyrrolidine-1-carboxylate
PubChem CID65173581
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name2,2,2-trifluoroethyl 2-thiophen-2-ylpyrrolidine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCCC1c1cccs1
InChIInChI=1S/C11H12F3NO2S/c12-11(13,14)7-17-10(16)15-5-1-3-8(15)9-4-2-6-18-9/h2,4,6,8H,1,3,5,7H2
InChIKeyMJBXNGQTCFPOAI-UHFFFAOYSA-N
XLogP3.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-methyl-N-(1-thiophen-2-ylethyl)carbamate
CID 115575425
5-Methylidene-3-(thiophen-2-ylmethyl)-1,3-oxazolidin-2-one
CID 164676148
2,2,2-trifluoroethyl N-(thiophen-2-ylmethyl)carbamate
CID 9450078
1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 93617729
3-[2-[methyl-[(1S)-1-thiophen-2-ylethyl]amino]ethyl]-1,3-oxazolidin-2-one
CID 95158751
3-[(E)-3,3,3-trifluoro-1-thiophen-2-ylprop-1-enyl]-1,3-oxazolidin-2-one
CID 153524607
tert-butyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 101957249
ethyl 2-ethyl-6-thiophen-2-yl-2H-pyridine-1-carboxylate
CID 135067513
2-Thiophen-2-yl-3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
CID 3819256
2-(5-Methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
CID 3822858
2,2,2-trifluoroethyl N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]carbamate
CID 45792050
1-(2-Thiophen-2-ylpyrrolidin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 45823426

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-thiophen-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-thiophen-2-ylpyrrolidine-1-carboxylate (CID 65173581) is 2,2,2-trifluoroethyl 2-thiophen-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-thiophen-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-thiophen-2-ylpyrrolidine-1-carboxylate is O=C(OCC(F)(F)F)N1CCCC1c1cccs1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-thiophen-2-ylpyrrolidine-1-carboxylate?
The InChIKey is MJBXNGQTCFPOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c12-11(13,14)7-17-10(16)15-5-1-3-8(15)9-4-2-6-18-9/h2,4,6,8H,1,3,5,7H2.
What are the key properties of 2,2,2-trifluoroethyl 2-thiophen-2-ylpyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl 2-thiophen-2-ylpyrrolidine-1-carboxylate has a molecular weight of 279.28 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-thiophen-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 65173581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).