2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid

C12H14F3NO2S — CID 43442569

IUPAC2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
SMILESCN(CCSc1cccc(C(F)(F)F)c1)CC(=O)O
InChIInChI=1S/C12H14F3NO2S/c1-16(8-11(17)18)5-6-19-10-4-2-3-9(7-10)12(13,14)15/h2-4,7H,5-6,8H2,1H3,(H,17,18)
InChIKeyJIGSJRYOBRULBM-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.81
Rot. Bonds6

About 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid

2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid (PubChem CID 43442569) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
PubChem CID43442569
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
SMILESCN(CCSc1cccc(C(F)(F)F)c1)CC(=O)O
InChIInChI=1S/C12H14F3NO2S/c1-16(8-11(17)18)5-6-19-10-4-2-3-9(7-10)12(13,14)15/h2-4,7H,5-6,8H2,1H3,(H,17,18)
InChIKeyJIGSJRYOBRULBM-UHFFFAOYSA-N
XLogP2.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid (CID 43442569) is 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid is CN(CCSc1cccc(C(F)(F)F)c1)CC(=O)O.
What is the InChIKey of 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid?
The InChIKey is JIGSJRYOBRULBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-16(8-11(17)18)5-6-19-10-4-2-3-9(7-10)12(13,14)15/h2-4,7H,5-6,8H2,1H3,(H,17,18).
What are the key properties of 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid?
2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid has a molecular weight of 293.31 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid is sourced from PubChem (CID 43442569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).