1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C11H19F3N2OS — CID 71869624

IUPAC1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCSCCCN1CCCC1C(=O)NCC(F)(F)F
InChIInChI=1S/C11H19F3N2OS/c1-18-7-3-6-16-5-2-4-9(16)10(17)15-8-11(12,13)14/h9H,2-8H2,1H3,(H,15,17)
InChIKeyIEHVGDRMQBVLGC-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.88
Rot. Bonds6

About 1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 71869624) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID71869624
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCSCCCN1CCCC1C(=O)NCC(F)(F)F
InChIInChI=1S/C11H19F3N2OS/c1-18-7-3-6-16-5-2-4-9(16)10(17)15-8-11(12,13)14/h9H,2-8H2,1H3,(H,15,17)
InChIKeyIEHVGDRMQBVLGC-UHFFFAOYSA-N
XLogP1.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
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 1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 71869624) is 1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is CSCCCN1CCCC1C(=O)NCC(F)(F)F.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is IEHVGDRMQBVLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c1-18-7-3-6-16-5-2-4-9(16)10(17)15-8-11(12,13)14/h9H,2-8H2,1H3,(H,15,17).
What are the key properties of 1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 284.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71869624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).