4-methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid

C11H12F3NO2S — CID 90095013

IUPAC4-methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid
SMILESCSc1ccc(C(=O)O)c(NCCC(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2S/c1-18-7-2-3-8(10(16)17)9(6-7)15-5-4-11(12,13)14/h2-3,6,15H,4-5H2,1H3,(H,16,17)
InChIKeyZEISLWIFJVNGNH-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.47
Rot. Bonds5

About 4-methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid

4-methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid (PubChem CID 90095013) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid
PubChem CID90095013
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name4-methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid
SMILESCSc1ccc(C(=O)O)c(NCCC(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2S/c1-18-7-2-3-8(10(16)17)9(6-7)15-5-4-11(12,13)14/h2-3,6,15H,4-5H2,1H3,(H,16,17)
InChIKeyZEISLWIFJVNGNH-UHFFFAOYSA-N
XLogP3.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid?
The IUPAC name of 4-methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid (CID 90095013) is 4-methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid is CSc1ccc(C(=O)O)c(NCCC(F)(F)F)c1.
What is the InChIKey of 4-methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid?
The InChIKey is ZEISLWIFJVNGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-18-7-2-3-8(10(16)17)9(6-7)15-5-4-11(12,13)14/h2-3,6,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 4-methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid?
4-methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid has a molecular weight of 279.28 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(3,3,3-trifluoropropylamino)benzoic acid is sourced from PubChem (CID 90095013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).