2-(2-amino-3-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

C11H13F3N2OS — CID 79147157

IUPAC2-(2-amino-3-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cccc(SCC(=O)NCC(F)(F)F)c1N
InChIInChI=1S/C11H13F3N2OS/c1-7-3-2-4-8(10(7)15)18-5-9(17)16-6-11(12,13)14/h2-4H,5-6,15H2,1H3,(H,16,17)
InChIKeyNNRGSUFIUSBZED-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.35
Rot. Bonds4

About 2-(2-amino-3-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide

2-(2-amino-3-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 79147157) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-(2-amino-3-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(2-amino-3-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID79147157
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name2-(2-amino-3-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1cccc(SCC(=O)NCC(F)(F)F)c1N
InChIInChI=1S/C11H13F3N2OS/c1-7-3-2-4-8(10(7)15)18-5-9(17)16-6-11(12,13)14/h2-4H,5-6,15H2,1H3,(H,16,17)
InChIKeyNNRGSUFIUSBZED-UHFFFAOYSA-N
XLogP2.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.35
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-3-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(2-amino-3-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide (CID 79147157) is 2-(2-amino-3-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(2-amino-3-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(2-amino-3-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is Cc1cccc(SCC(=O)NCC(F)(F)F)c1N.
What is the InChIKey of 2-(2-amino-3-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is NNRGSUFIUSBZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c1-7-3-2-4-8(10(7)15)18-5-9(17)16-6-11(12,13)14/h2-4H,5-6,15H2,1H3,(H,16,17).
What are the key properties of 2-(2-amino-3-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
2-(2-amino-3-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 278.30 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 79147157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).