N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide

C8H13F3N2OS — CID 99773476

IUPACN-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide
SMILESO=C(NCCSC(F)(F)F)N1CCCC1
InChIInChI=1S/C8H13F3N2OS/c9-8(10,11)15-6-3-12-7(14)13-4-1-2-5-13/h1-6H2,(H,12,14)
InChIKeyFFIGYPHEVROVPS-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.04
Rot. Bonds3

About N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide

N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide (PubChem CID 99773476) has the molecular formula C8H13F3N2OS and a molecular weight of 242.27 g/mol. Its IUPAC name is N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide
PubChem CID99773476
Molecular FormulaC8H13F3N2OS
Molecular Weight242.27 g/mol
Exact Mass242.07
IUPAC NameN-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide
SMILESO=C(NCCSC(F)(F)F)N1CCCC1
InChIInChI=1S/C8H13F3N2OS/c9-8(10,11)15-6-3-12-7(14)13-4-1-2-5-13/h1-6H2,(H,12,14)
InChIKeyFFIGYPHEVROVPS-UHFFFAOYSA-N
XLogP2.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide (CID 99773476) is N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide is O=C(NCCSC(F)(F)F)N1CCCC1.
What is the InChIKey of N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide?
The InChIKey is FFIGYPHEVROVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS/c9-8(10,11)15-6-3-12-7(14)13-4-1-2-5-13/h1-6H2,(H,12,14).
What are the key properties of N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide?
N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide has a molecular weight of 242.27 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 99773476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).