2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H13F4NO2S — CID 79258611

IUPAC2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CCSc1ccc(F)cc1)CC(F)(F)F
InChIInChI=1S/C12H13F4NO2S/c13-9-1-3-10(4-2-9)20-6-5-17(7-11(18)19)8-12(14,15)16/h1-4H,5-8H2,(H,18,19)
InChIKeyXTMSRIISOABJCZ-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.87
Rot. Bonds7

About 2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258611) has the molecular formula C12H13F4NO2S and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258611
Molecular FormulaC12H13F4NO2S
Molecular Weight311.30 g/mol
Exact Mass311.06
IUPAC Name2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CCSc1ccc(F)cc1)CC(F)(F)F
InChIInChI=1S/C12H13F4NO2S/c13-9-1-3-10(4-2-9)20-6-5-17(7-11(18)19)8-12(14,15)16/h1-4H,5-8H2,(H,18,19)
InChIKeyXTMSRIISOABJCZ-UHFFFAOYSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258611) is 2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CCSc1ccc(F)cc1)CC(F)(F)F.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is XTMSRIISOABJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NO2S/c13-9-1-3-10(4-2-9)20-6-5-17(7-11(18)19)8-12(14,15)16/h1-4H,5-8H2,(H,18,19).
What are the key properties of 2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 311.30 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).