1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-imine

C7H11F3N2S — CID 106429869

IUPAC1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-imine
SMILES[H]/N=C1\CCCN1CCSC(F)(F)F
InChIInChI=1S/C7H11F3N2S/c8-7(9,10)13-5-4-12-3-1-2-6(12)11/h11H,1-5H2/b11-6+
InChIKeyDTXIGALNKSFDCE-IZZDOVSWSA-N
MW212.24 g/mol
LogP2.31
Rot. Bonds3

About 1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-imine

1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-imine (PubChem CID 106429869) has the molecular formula C7H11F3N2S and a molecular weight of 212.24 g/mol. Its IUPAC name is 1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-imine.

Molecular Properties

Compound Name1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-imine
PubChem CID106429869
Molecular FormulaC7H11F3N2S
Molecular Weight212.24 g/mol
Exact Mass212.06
IUPAC Name1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-imine
SMILES[H]/N=C1\CCCN1CCSC(F)(F)F
InChIInChI=1S/C7H11F3N2S/c8-7(9,10)13-5-4-12-3-1-2-6(12)11/h11H,1-5H2/b11-6+
InChIKeyDTXIGALNKSFDCE-IZZDOVSWSA-N
XLogP2.31
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,3,3-Trifluoropropyl)-1,3-thiazolidin-2-imine
CID 67812852
1-[(3S)-3-methylsulfanylpyrrolidin-1-yl]ethanimine
CID 59990578
1-(3-Methylsulfanylpyrrolidin-1-yl)ethanimine
CID 20766412
2-Methylsulfanyl-1-pyrrolidin-1-ylethanimine
CID 63179564
1-(2-Methylsulfanylethyl)pyrrolidin-2-imine
CID 63966554
1-(2-Methylsulfanylpropyl)pyrrolidin-2-imine
CID 116041182

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-imine?
The IUPAC name of 1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-imine (CID 106429869) is 1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-imine.
What is the SMILES notation for 1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-imine?
The canonical SMILES for 1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-imine is [H]/N=C1\CCCN1CCSC(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-imine?
The InChIKey is DTXIGALNKSFDCE-IZZDOVSWSA-N. The full InChI is InChI=1S/C7H11F3N2S/c8-7(9,10)13-5-4-12-3-1-2-6(12)11/h11H,1-5H2/b11-6+.
What are the key properties of 1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-imine?
1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-imine has a molecular weight of 212.24 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-2-imine is sourced from PubChem (CID 106429869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).