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

C13H23F3N2S — CID 79957129

IUPAC2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
SMILESCC1SCCCC1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H23F3N2S/c1-10-12(3-2-6-19-10)17-7-11-4-5-18(8-11)9-13(14,15)16/h10-12,17H,2-9H2,1H3
InChIKeyWYPUZLPOTRWKCD-UHFFFAOYSA-N
MW296.40 g/mol
LogP2.74
Rot. Bonds4

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

2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine (PubChem CID 79957129) has the molecular formula C13H23F3N2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
PubChem CID79957129
Molecular FormulaC13H23F3N2S
Molecular Weight296.40 g/mol
Exact Mass296.15
IUPAC Name2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
SMILESCC1SCCCC1NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H23F3N2S/c1-10-12(3-2-6-19-10)17-7-11-4-5-18(8-11)9-13(14,15)16/h10-12,17H,2-9H2,1H3
InChIKeyWYPUZLPOTRWKCD-UHFFFAOYSA-N
XLogP2.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine 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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine?
The IUPAC name of 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine (CID 79957129) is 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine.
What is the SMILES notation for 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine?
The canonical SMILES for 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine is CC1SCCCC1NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine?
The InChIKey is WYPUZLPOTRWKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2S/c1-10-12(3-2-6-19-10)17-7-11-4-5-18(8-11)9-13(14,15)16/h10-12,17H,2-9H2,1H3.
What are the key properties of 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine?
2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine has a molecular weight of 296.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine is sourced from PubChem (CID 79957129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).