ethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate

C11H14F3NO2S — CID 106523353

IUPACethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate
SMILESCCOC(=O)C(C)(NCc1cccs1)C(F)(F)F
InChIInChI=1S/C11H14F3NO2S/c1-3-17-9(16)10(2,11(12,13)14)15-7-8-5-4-6-18-8/h4-6,15H,3,7H2,1-2H3
InChIKeyGYBVMUHASWQYEH-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.72
Rot. Bonds5

About ethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate

ethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate (PubChem CID 106523353) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate
PubChem CID106523353
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Nameethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate
SMILESCCOC(=O)C(C)(NCc1cccs1)C(F)(F)F
InChIInChI=1S/C11H14F3NO2S/c1-3-17-9(16)10(2,11(12,13)14)15-7-8-5-4-6-18-8/h4-6,15H,3,7H2,1-2H3
InChIKeyGYBVMUHASWQYEH-UHFFFAOYSA-N
XLogP2.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-fluoro-2-pyridinyl)-2-(thiophen-2-ylmethylamino)propanoate
CID 83119614
2-methyl-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61001579
methyl 2,3-dimethyl-2-(thiophen-2-ylmethylamino)butanoate
CID 62488456
ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate
CID 171243650
methyl 2-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 54895016
3,3-dimethoxy-2-methyl-2-(thiophen-2-ylmethylamino)propanamide
CID 66165551
2-(3,4-difluorophenyl)-2-(thiophen-2-ylmethylamino)propanamide
CID 60991456
ethyl 2-methyl-2-thiophen-2-ylpropanoate
CID 21099804
N,N,2-trimethyl-2-(thiophen-2-ylmethylamino)propanamide
CID 115618443
2-(4-ethoxyphenyl)-2-(thiophen-2-ylmethylamino)propanoic acid
CID 61001696
2,4,4-trimethyl-N-(thiophen-2-ylmethyl)pentan-2-amine
CID 4722843
3,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 1246126

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate (CID 106523353) is ethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate is CCOC(=O)C(C)(NCc1cccs1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate?
The InChIKey is GYBVMUHASWQYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-3-17-9(16)10(2,11(12,13)14)15-7-8-5-4-6-18-8/h4-6,15H,3,7H2,1-2H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate?
ethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate has a molecular weight of 281.30 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)propanoate is sourced from PubChem (CID 106523353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).