3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine

C11H21F3N2S — CID 54927208

IUPAC3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCSCCCNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H21F3N2S/c1-17-6-2-4-15-7-10-3-5-16(8-10)9-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyUPJCRKBWCIXSQL-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.21
Rot. Bonds7

About 3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine

3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine (PubChem CID 54927208) has the molecular formula C11H21F3N2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine
PubChem CID54927208
Molecular FormulaC11H21F3N2S
Molecular Weight270.36 g/mol
Exact Mass270.14
IUPAC Name3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCSCCCNCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H21F3N2S/c1-17-6-2-4-15-7-10-3-5-16(8-10)9-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyUPJCRKBWCIXSQL-UHFFFAOYSA-N
XLogP2.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.21
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 3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine (CID 54927208) is 3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine is CSCCCNCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine?
The InChIKey is UPJCRKBWCIXSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2S/c1-17-6-2-4-15-7-10-3-5-16(8-10)9-11(12,13)14/h10,15H,2-9H2,1H3.
What are the key properties of 3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine?
3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine has a molecular weight of 270.36 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 54927208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).