ethyl 2,2-difluoro-3-(2-thiophen-2-ylethylamino)propanoate

C11H15F2NO2S — CID 58014980

IUPACethyl 2,2-difluoro-3-(2-thiophen-2-ylethylamino)propanoate
SMILESCCOC(=O)C(F)(F)CNCCc1cccs1
InChIInChI=1S/C11H15F2NO2S/c1-2-16-10(15)11(12,13)8-14-6-5-9-4-3-7-17-9/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyDYLIOPUQECWBCX-UHFFFAOYSA-N
MW263.31 g/mol
LogP2.08
Rot. Bonds7

About ethyl 2,2-difluoro-3-(2-thiophen-2-ylethylamino)propanoate

ethyl 2,2-difluoro-3-(2-thiophen-2-ylethylamino)propanoate (PubChem CID 58014980) has the molecular formula C11H15F2NO2S and a molecular weight of 263.31 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(2-thiophen-2-ylethylamino)propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(2-thiophen-2-ylethylamino)propanoate
PubChem CID58014980
Molecular FormulaC11H15F2NO2S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Nameethyl 2,2-difluoro-3-(2-thiophen-2-ylethylamino)propanoate
SMILESCCOC(=O)C(F)(F)CNCCc1cccs1
InChIInChI=1S/C11H15F2NO2S/c1-2-16-10(15)11(12,13)8-14-6-5-9-4-3-7-17-9/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyDYLIOPUQECWBCX-UHFFFAOYSA-N
XLogP2.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Thiophenylethylammonium trifluoroacetate
CID 11791335
2,2,2-trifluoroethyl N-[2-(thiophen-2-yl)ethyl]carbamate
CID 45792051
2,2-dimethyl-N-(2-thiophen-2-ylethyl)propanamide;2,2,2-trifluoroacetaldehyde
CID 158266558
1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(2-thiophen-2-ylethyl)acetamide
CID 161279554
N-(thiophen-2-ylmethyl)propan-1-amine;2,2,2-trifluoroacetic acid
CID 177706258
3,3,3-trifluoro-N-(2-thiophen-2-ylethyl)propanamide
CID 45806660
N-(1-thiophen-2-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 54961865
N-(2-thiophen-2-ylethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 54962023
1-thiophen-2-yl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine
CID 54964719
N-[(5-methylthiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 55021335
1-thiophen-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-2-amine
CID 55170213
N-[2-(5-iodothiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 60222874

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(2-thiophen-2-ylethylamino)propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(2-thiophen-2-ylethylamino)propanoate (CID 58014980) is ethyl 2,2-difluoro-3-(2-thiophen-2-ylethylamino)propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(2-thiophen-2-ylethylamino)propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(2-thiophen-2-ylethylamino)propanoate is CCOC(=O)C(F)(F)CNCCc1cccs1.
What is the InChIKey of ethyl 2,2-difluoro-3-(2-thiophen-2-ylethylamino)propanoate?
The InChIKey is DYLIOPUQECWBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO2S/c1-2-16-10(15)11(12,13)8-14-6-5-9-4-3-7-17-9/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-(2-thiophen-2-ylethylamino)propanoate?
ethyl 2,2-difluoro-3-(2-thiophen-2-ylethylamino)propanoate has a molecular weight of 263.31 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(2-thiophen-2-ylethylamino)propanoate is sourced from PubChem (CID 58014980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).