2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine

C12H23F3N2S — CID 106429807

IUPAC2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCC(C)CNCC1CCN(CCSC(F)(F)F)C1
InChIInChI=1S/C12H23F3N2S/c1-10(2)7-16-8-11-3-4-17(9-11)5-6-18-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyXBTSMBPDWIQXNK-UHFFFAOYSA-N
MW284.39 g/mol
LogP2.81
Rot. Bonds7

About 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine

2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine (PubChem CID 106429807) has the molecular formula C12H23F3N2S and a molecular weight of 284.39 g/mol. Its IUPAC name is 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine
PubChem CID106429807
Molecular FormulaC12H23F3N2S
Molecular Weight284.39 g/mol
Exact Mass284.15
IUPAC Name2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCC(C)CNCC1CCN(CCSC(F)(F)F)C1
InChIInChI=1S/C12H23F3N2S/c1-10(2)7-16-8-11-3-4-17(9-11)5-6-18-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyXBTSMBPDWIQXNK-UHFFFAOYSA-N
XLogP2.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine (CID 106429807) is 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine is CC(C)CNCC1CCN(CCSC(F)(F)F)C1.
What is the InChIKey of 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine?
The InChIKey is XBTSMBPDWIQXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2S/c1-10(2)7-16-8-11-3-4-17(9-11)5-6-18-12(13,14)15/h10-11,16H,3-9H2,1-2H3.
What are the key properties of 2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine?
2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine has a molecular weight of 284.39 g/mol, XLogP of 2.81, 7 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-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 106429807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).