methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate

C11H15F2NO3S — CID 113352470

IUPACmethyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCC(O)C(F)F)s1
InChIInChI=1S/C11H15F2NO3S/c1-17-10(16)4-7-2-3-8(18-7)5-14-6-9(15)11(12)13/h2-3,9,11,14-15H,4-6H2,1H3
InChIKeyPLBNVBZWYYBWIZ-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.18
Rot. Bonds7

About methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate

methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate (PubChem CID 113352470) has the molecular formula C11H15F2NO3S and a molecular weight of 279.31 g/mol. Its IUPAC name is methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate
PubChem CID113352470
Molecular FormulaC11H15F2NO3S
Molecular Weight279.31 g/mol
Exact Mass279.07
IUPAC Namemethyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCC(O)C(F)F)s1
InChIInChI=1S/C11H15F2NO3S/c1-17-10(16)4-7-2-3-8(18-7)5-14-6-9(15)11(12)13/h2-3,9,11,14-15H,4-6H2,1H3
InChIKeyPLBNVBZWYYBWIZ-UHFFFAOYSA-N
XLogP1.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate with MolForge

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Related Compounds

2-{5-[(2,2,2-Trifluoroacetamido)methyl]thiophen-2-yl}acetic acid
CID 23330361
Methyl 2-[5-[[(2,2,2-trifluoroacetyl)amino]methyl]thiophen-2-yl]acetate
CID 54470700
2-[5-[[(2,2,2-Trifluoroacetyl)amino]methyl]thiophen-2-yl]propanoic acid
CID 172833682
2-(5-Ethylthiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 55062413
2-Thiophen-2-yl-2-(2,2,2-trifluoroethylamino)acetic acid
CID 61345564
Methyl 2-thiophen-2-yl-2-(2,2,2-trifluoroethylamino)acetate
CID 61345565
Ethyl 2-thiophen-2-yl-2-(2,2,2-trifluoroethylamino)acetate
CID 61345566
2-(5-Methylthiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 61345798
Methyl 2-(5-methylthiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 61345799
Ethyl 2-(5-methylthiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 61346002
2-(5-Methylthiophen-2-yl)-2-(2,2,2-trifluoroethylamino)ethanol
CID 61346981
Methyl 2-(5-ethylthiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 62345755

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate (CID 113352470) is methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNCC(O)C(F)F)s1.
What is the InChIKey of methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate?
The InChIKey is PLBNVBZWYYBWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3S/c1-17-10(16)4-7-2-3-8(18-7)5-14-6-9(15)11(12)13/h2-3,9,11,14-15H,4-6H2,1H3.
What are the key properties of methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate?
methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate has a molecular weight of 279.31 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 113352470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).