4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide

C9H15F3N2OS — CID 103822108

IUPAC4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide
SMILESCC1CNCC1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c1-6-4-13-5-7(6)8(15)14-2-3-16-9(10,11)12/h6-7,13H,2-5H2,1H3,(H,14,15)
InChIKeyMUQCOPOFWCOXAD-UHFFFAOYSA-N
MW256.29 g/mol
LogP1.21
Rot. Bonds4

About 4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide

4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 103822108) has the molecular formula C9H15F3N2OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide
PubChem CID103822108
Molecular FormulaC9H15F3N2OS
Molecular Weight256.29 g/mol
Exact Mass256.09
IUPAC Name4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide
SMILESCC1CNCC1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c1-6-4-13-5-7(6)8(15)14-2-3-16-9(10,11)12/h6-7,13H,2-5H2,1H3,(H,14,15)
InChIKeyMUQCOPOFWCOXAD-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide (CID 103822108) is 4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide is CC1CNCC1C(=O)NCCSC(F)(F)F.
What is the InChIKey of 4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is MUQCOPOFWCOXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2OS/c1-6-4-13-5-7(6)8(15)14-2-3-16-9(10,11)12/h6-7,13H,2-5H2,1H3,(H,14,15).
What are the key properties of 4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide?
4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 256.29 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 103822108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).