2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H15F3N2O3S — CID 79262973

IUPAC2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(Cc1ccsc1)C(=O)CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-16(4-9-2-3-21-7-9)10(18)5-17(6-11(19)20)8-12(13,14)15/h2-3,7H,4-6,8H2,1H3,(H,19,20)
InChIKeyDFUSKJRHMJLKCY-UHFFFAOYSA-N
MW324.32 g/mol
LogP1.66
Rot. Bonds7

About 2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79262973) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79262973
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(Cc1ccsc1)C(=O)CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H15F3N2O3S/c1-16(4-9-2-3-21-7-9)10(18)5-17(6-11(19)20)8-12(13,14)15/h2-3,7H,4-6,8H2,1H3,(H,19,20)
InChIKeyDFUSKJRHMJLKCY-UHFFFAOYSA-N
XLogP1.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79262973) is 2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CN(Cc1ccsc1)C(=O)CN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is DFUSKJRHMJLKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-16(4-9-2-3-21-7-9)10(18)5-17(6-11(19)20)8-12(13,14)15/h2-3,7H,4-6,8H2,1H3,(H,19,20).
What are the key properties of 2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 324.32 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79262973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).