2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide

C9H15F3N2OS — CID 103822109

IUPAC2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide
SMILESCC1(C(=O)NCCSC(F)(F)F)CCCN1
InChIInChI=1S/C9H15F3N2OS/c1-8(3-2-4-14-8)7(15)13-5-6-16-9(10,11)12/h14H,2-6H2,1H3,(H,13,15)
InChIKeyROUTXNDOKZAKBG-UHFFFAOYSA-N
MW256.29 g/mol
LogP1.50
Rot. Bonds4

About 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide

2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 103822109) has the molecular formula C9H15F3N2OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID103822109
Molecular FormulaC9H15F3N2OS
Molecular Weight256.29 g/mol
Exact Mass256.09
IUPAC Name2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide
SMILESCC1(C(=O)NCCSC(F)(F)F)CCCN1
InChIInChI=1S/C9H15F3N2OS/c1-8(3-2-4-14-8)7(15)13-5-6-16-9(10,11)12/h14H,2-6H2,1H3,(H,13,15)
InChIKeyROUTXNDOKZAKBG-UHFFFAOYSA-N
XLogP1.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide (CID 103822109) is 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide is CC1(C(=O)NCCSC(F)(F)F)CCCN1.
What is the InChIKey of 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is ROUTXNDOKZAKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2OS/c1-8(3-2-4-14-8)7(15)13-5-6-16-9(10,11)12/h14H,2-6H2,1H3,(H,13,15).
What are the key properties of 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide?
2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 256.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 103822109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).