1-[[2-(diethoxymethyl)-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-thiol

C17H24F3NO2S — CID 141485744

IUPAC1-[[2-(diethoxymethyl)-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-thiol
SMILESCCOC(OCC)c1cc(C(F)(F)F)ccc1CN1CCCC1S
InChIInChI=1S/C17H24F3NO2S/c1-3-22-16(23-4-2)14-10-13(17(18,19)20)8-7-12(14)11-21-9-5-6-15(21)24/h7-8,10,15-16,24H,3-6,9,11H2,1-2H3
InChIKeyIIECYQWVGFPLRE-UHFFFAOYSA-N
MW363.45 g/mol
LogP4.63
Rot. Bonds7

About 1-[[2-(diethoxymethyl)-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-thiol

1-[[2-(diethoxymethyl)-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-thiol (PubChem CID 141485744) has the molecular formula C17H24F3NO2S and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-[[2-(diethoxymethyl)-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-thiol.

Molecular Properties

Compound Name1-[[2-(diethoxymethyl)-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-thiol
PubChem CID141485744
Molecular FormulaC17H24F3NO2S
Molecular Weight363.45 g/mol
Exact Mass363.15
IUPAC Name1-[[2-(diethoxymethyl)-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-thiol
SMILESCCOC(OCC)c1cc(C(F)(F)F)ccc1CN1CCCC1S
InChIInChI=1S/C17H24F3NO2S/c1-3-22-16(23-4-2)14-10-13(17(18,19)20)8-7-12(14)11-21-9-5-6-15(21)24/h7-8,10,15-16,24H,3-6,9,11H2,1-2H3
InChIKeyIIECYQWVGFPLRE-UHFFFAOYSA-N
XLogP4.63
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(diethoxymethyl)-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-thiol?
The IUPAC name of 1-[[2-(diethoxymethyl)-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-thiol (CID 141485744) is 1-[[2-(diethoxymethyl)-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-thiol.
What is the SMILES notation for 1-[[2-(diethoxymethyl)-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-thiol?
The canonical SMILES for 1-[[2-(diethoxymethyl)-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-thiol is CCOC(OCC)c1cc(C(F)(F)F)ccc1CN1CCCC1S.
What is the InChIKey of 1-[[2-(diethoxymethyl)-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-thiol?
The InChIKey is IIECYQWVGFPLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO2S/c1-3-22-16(23-4-2)14-10-13(17(18,19)20)8-7-12(14)11-21-9-5-6-15(21)24/h7-8,10,15-16,24H,3-6,9,11H2,1-2H3.
What are the key properties of 1-[[2-(diethoxymethyl)-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-thiol?
1-[[2-(diethoxymethyl)-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-thiol has a molecular weight of 363.45 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(diethoxymethyl)-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-thiol is sourced from PubChem (CID 141485744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).