N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C9H17F3N2S — CID 106025650

IUPACN-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCN1CCCC1CNCCSC(F)(F)F
InChIInChI=1S/C9H17F3N2S/c1-14-5-2-3-8(14)7-13-4-6-15-9(10,11)12/h8,13H,2-7H2,1H3
InChIKeyMOANSXGDGISVGP-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.92
Rot. Bonds5

About N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106025650) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106025650
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC NameN-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCN1CCCC1CNCCSC(F)(F)F
InChIInChI=1S/C9H17F3N2S/c1-14-5-2-3-8(14)7-13-4-6-15-9(10,11)12/h8,13H,2-7H2,1H3
InChIKeyMOANSXGDGISVGP-UHFFFAOYSA-N
XLogP1.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.92
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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Related Compounds

N-[(1-methylpiperidin-3-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615490
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 131228052
3-cyclopropyl-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine
CID 102551343
N-[(1-methylpyrrolidin-2-yl)methyl]nonan-1-amine
CID 106025363
2-pyrrolidin-1-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 116615541
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]prop-2-en-1-amine
CID 106025385
3-(2-methoxyethoxy)-N-[(1-methylpyrrolidin-2-yl)methyl]propan-1-amine
CID 106025656
1-(1-methylpyrrolidin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 103626362
1-[(1-methylpyrrolidin-2-yl)methylamino]butan-2-ol
CID 106025279
3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]pentan-3-ol
CID 106025507
N'-[(1-methylpiperidin-2-yl)methyl]butane-1,4-diamine
CID 62657344
(E)-N-[(1-methylpyrrolidin-2-yl)methyl]but-2-en-1-amine
CID 106025065

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 106025650) is N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is CN1CCCC1CNCCSC(F)(F)F.
What is the InChIKey of N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is MOANSXGDGISVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c1-14-5-2-3-8(14)7-13-4-6-15-9(10,11)12/h8,13H,2-7H2,1H3.
What are the key properties of N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 242.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106025650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).