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

C11H14F3NO3S — CID 103920555

IUPACmethyl 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCC(O)C(F)(F)F)s1
InChIInChI=1S/C11H14F3NO3S/c1-18-10(17)4-7-2-3-8(19-7)5-15-6-9(16)11(12,13)14/h2-3,9,15-16H,4-6H2,1H3
InChIKeyDDXXWCXQRHEJSP-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.48
Rot. Bonds6

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

methyl 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate (PubChem CID 103920555) has the molecular formula C11H14F3NO3S and a molecular weight of 297.30 g/mol. Its IUPAC name is methyl 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate
PubChem CID103920555
Molecular FormulaC11H14F3NO3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Namemethyl 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNCC(O)C(F)(F)F)s1
InChIInChI=1S/C11H14F3NO3S/c1-18-10(17)4-7-2-3-8(19-7)5-15-6-9(16)11(12,13)14/h2-3,9,15-16H,4-6H2,1H3
InChIKeyDDXXWCXQRHEJSP-UHFFFAOYSA-N
XLogP1.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate (CID 103920555) is methyl 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNCC(O)C(F)(F)F)s1.
What is the InChIKey of methyl 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate?
The InChIKey is DDXXWCXQRHEJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3S/c1-18-10(17)4-7-2-3-8(19-7)5-15-6-9(16)11(12,13)14/h2-3,9,15-16H,4-6H2,1H3.
What are the key properties of methyl 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate?
methyl 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate has a molecular weight of 297.30 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 103920555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).