2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetic acid

C9H8F3NO2S — CID 818210

IUPAC2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESNc1cc(C(F)(F)F)ccc1SCC(=O)O
InChIInChI=1S/C9H8F3NO2S/c10-9(11,12)5-1-2-7(6(13)3-5)16-4-8(14)15/h1-3H,4,13H2,(H,14,15)
InChIKeyARWXONAOLOIATM-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.46
Rot. Bonds3

About 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetic acid

2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetic acid (PubChem CID 818210) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetic acid
PubChem CID818210
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetic acid
SMILESNc1cc(C(F)(F)F)ccc1SCC(=O)O
InChIInChI=1S/C9H8F3NO2S/c10-9(11,12)5-1-2-7(6(13)3-5)16-4-8(14)15/h1-3H,4,13H2,(H,14,15)
InChIKeyARWXONAOLOIATM-UHFFFAOYSA-N
XLogP2.46
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetic acid (CID 818210) is 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetic acid is Nc1cc(C(F)(F)F)ccc1SCC(=O)O.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetic acid?
The InChIKey is ARWXONAOLOIATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c10-9(11,12)5-1-2-7(6(13)3-5)16-4-8(14)15/h1-3H,4,13H2,(H,14,15).
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetic acid?
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetic acid has a molecular weight of 251.23 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetic acid is sourced from PubChem (CID 818210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).