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

C8H15F3N2S — CID 107424430

IUPAC3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine
SMILESCC1(NCCSC(F)(F)F)CCNC1
InChIInChI=1S/C8H15F3N2S/c1-7(2-3-12-6-7)13-4-5-14-8(9,10)11/h12-13H,2-6H2,1H3
InChIKeyCKMVMJCQQXHTFC-UHFFFAOYSA-N
MW228.28 g/mol
LogP1.58
Rot. Bonds4

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

3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine (PubChem CID 107424430) has the molecular formula C8H15F3N2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine
PubChem CID107424430
Molecular FormulaC8H15F3N2S
Molecular Weight228.28 g/mol
Exact Mass228.09
IUPAC Name3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine
SMILESCC1(NCCSC(F)(F)F)CCNC1
InChIInChI=1S/C8H15F3N2S/c1-7(2-3-12-6-7)13-4-5-14-8(9,10)11/h12-13H,2-6H2,1H3
InChIKeyCKMVMJCQQXHTFC-UHFFFAOYSA-N
XLogP1.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
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-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine?
The IUPAC name of 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine (CID 107424430) is 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine?
The canonical SMILES for 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine is CC1(NCCSC(F)(F)F)CCNC1.
What is the InChIKey of 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine?
The InChIKey is CKMVMJCQQXHTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2S/c1-7(2-3-12-6-7)13-4-5-14-8(9,10)11/h12-13H,2-6H2,1H3.
What are the key properties of 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine?
3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine has a molecular weight of 228.28 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 107424430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).