methyl 3-[thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate

C11H12F3NO3S — CID 60794865

IUPACmethyl 3-[thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1cccs1
InChIInChI=1S/C11H12F3NO3S/c1-18-9(16)4-5-15(7-11(12,13)14)10(17)8-3-2-6-19-8/h2-3,6H,4-5,7H2,1H3
InChIKeyZHRMFLCGGYIJEU-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.32
Rot. Bonds5

About methyl 3-[thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 60794865) has the molecular formula C11H12F3NO3S and a molecular weight of 295.28 g/mol. Its IUPAC name is methyl 3-[thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID60794865
Molecular FormulaC11H12F3NO3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC Namemethyl 3-[thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1cccs1
InChIInChI=1S/C11H12F3NO3S/c1-18-9(16)4-5-15(7-11(12,13)14)10(17)8-3-2-6-19-8/h2-3,6H,4-5,7H2,1H3
InChIKeyZHRMFLCGGYIJEU-UHFFFAOYSA-N
XLogP2.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate (CID 60794865) is methyl 3-[thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)c1cccs1.
What is the InChIKey of methyl 3-[thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is ZHRMFLCGGYIJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3S/c1-18-9(16)4-5-15(7-11(12,13)14)10(17)8-3-2-6-19-8/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl 3-[thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 295.28 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[thiophene-2-carbonyl(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 60794865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).