2-[1-(3-methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H14F3NO2S — CID 79265810

IUPAC2-[1-(3-methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccsc1C(C)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H14F3NO2S/c1-7-3-4-18-10(7)8(2)15(5-9(16)17)6-11(12,13)14/h3-4,8H,5-6H2,1-2H3,(H,16,17)
InChIKeyQJDZETPIDMMCRJ-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.07
Rot. Bonds5

About 2-[1-(3-methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[1-(3-methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265810) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 2-[1-(3-methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265810
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name2-[1-(3-methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccsc1C(C)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H14F3NO2S/c1-7-3-4-18-10(7)8(2)15(5-9(16)17)6-11(12,13)14/h3-4,8H,5-6H2,1-2H3,(H,16,17)
InChIKeyQJDZETPIDMMCRJ-UHFFFAOYSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[1-(3-methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265810) is 2-[1-(3-methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-(3-methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[1-(3-methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1ccsc1C(C)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[1-(3-methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is QJDZETPIDMMCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-7-3-4-18-10(7)8(2)15(5-9(16)17)6-11(12,13)14/h3-4,8H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(3-methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[1-(3-methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 281.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylthiophen-2-yl)ethyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).