2-[4-(trifluoromethylsulfanyl)anilino]acetic acid

C9H8F3NO2S — CID 818207

IUPAC2-[4-(trifluoromethylsulfanyl)anilino]acetic acid
SMILESO=C(O)CNc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2S/c10-9(11,12)16-7-3-1-6(2-4-7)13-5-8(14)15/h1-4,13H,5H2,(H,14,15)
InChIKeyRHELTIODRNGNDQ-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.80
Rot. Bonds4

About 2-[4-(trifluoromethylsulfanyl)anilino]acetic acid

2-[4-(trifluoromethylsulfanyl)anilino]acetic acid (PubChem CID 818207) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfanyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfanyl)anilino]acetic acid
PubChem CID818207
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Name2-[4-(trifluoromethylsulfanyl)anilino]acetic acid
SMILESO=C(O)CNc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H8F3NO2S/c10-9(11,12)16-7-3-1-6(2-4-7)13-5-8(14)15/h1-4,13H,5H2,(H,14,15)
InChIKeyRHELTIODRNGNDQ-UHFFFAOYSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfanyl)anilino]acetic acid?
The IUPAC name of 2-[4-(trifluoromethylsulfanyl)anilino]acetic acid (CID 818207) is 2-[4-(trifluoromethylsulfanyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-(trifluoromethylsulfanyl)anilino]acetic acid?
The canonical SMILES for 2-[4-(trifluoromethylsulfanyl)anilino]acetic acid is O=C(O)CNc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethylsulfanyl)anilino]acetic acid?
The InChIKey is RHELTIODRNGNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c10-9(11,12)16-7-3-1-6(2-4-7)13-5-8(14)15/h1-4,13H,5H2,(H,14,15).
What are the key properties of 2-[4-(trifluoromethylsulfanyl)anilino]acetic acid?
2-[4-(trifluoromethylsulfanyl)anilino]acetic acid has a molecular weight of 251.23 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfanyl)anilino]acetic acid is sourced from PubChem (CID 818207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).