methyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate

C12H17F2NO3S — CID 103083079

IUPACmethyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCCOCC(F)F)s1
InChIInChI=1S/C12H17F2NO3S/c1-17-12(16)6-9-2-3-10(19-9)7-15-4-5-18-8-11(13)14/h2-3,11,15H,4-8H2,1H3
InChIKeyYNNCVGWFMWMZBL-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.83
Rot. Bonds9

About methyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate

methyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate (PubChem CID 103083079) has the molecular formula C12H17F2NO3S and a molecular weight of 293.33 g/mol. Its IUPAC name is methyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate
PubChem CID103083079
Molecular FormulaC12H17F2NO3S
Molecular Weight293.33 g/mol
Exact Mass293.09
IUPAC Namemethyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCCOCC(F)F)s1
InChIInChI=1S/C12H17F2NO3S/c1-17-12(16)6-9-2-3-10(19-9)7-15-4-5-18-8-11(13)14/h2-3,11,15H,4-8H2,1H3
InChIKeyYNNCVGWFMWMZBL-UHFFFAOYSA-N
XLogP1.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate (CID 103083079) is methyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNCCOCC(F)F)s1.
What is the InChIKey of methyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate?
The InChIKey is YNNCVGWFMWMZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO3S/c1-17-12(16)6-9-2-3-10(19-9)7-15-4-5-18-8-11(13)14/h2-3,11,15H,4-8H2,1H3.
What are the key properties of methyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate?
methyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate has a molecular weight of 293.33 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 103083079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).