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

C11H21F3N2S — CID 106429809

IUPACN-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(CCSC(F)(F)F)C1
InChIInChI=1S/C11H21F3N2S/c1-2-4-15-8-10-3-5-16(9-10)6-7-17-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyGXOBYDYWSPWRKE-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.56
Rot. Bonds7

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

N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine (PubChem CID 106429809) has the molecular formula C11H21F3N2S and a molecular weight of 270.36 g/mol. Its IUPAC name is N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine
PubChem CID106429809
Molecular FormulaC11H21F3N2S
Molecular Weight270.36 g/mol
Exact Mass270.14
IUPAC NameN-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCN(CCSC(F)(F)F)C1
InChIInChI=1S/C11H21F3N2S/c1-2-4-15-8-10-3-5-16(9-10)6-7-17-11(12,13)14/h10,15H,2-9H2,1H3
InChIKeyGXOBYDYWSPWRKE-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
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 N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine (CID 106429809) is N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine is CCCNCC1CCN(CCSC(F)(F)F)C1.
What is the InChIKey of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine?
The InChIKey is GXOBYDYWSPWRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2S/c1-2-4-15-8-10-3-5-16(9-10)6-7-17-11(12,13)14/h10,15H,2-9H2,1H3.
What are the key properties of N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine?
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine has a molecular weight of 270.36 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 106429809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).