3-propan-2-yl-1-(trifluoromethylsulfonyl)-2,5-dihydropyrrole

C8H12F3NO2S — CID 70805485

IUPAC3-propan-2-yl-1-(trifluoromethylsulfonyl)-2,5-dihydropyrrole
SMILESCC(C)C1=CCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO2S/c1-6(2)7-3-4-12(5-7)15(13,14)8(9,10)11/h3,6H,4-5H2,1-2H3
InChIKeyBKUYPPPPURTQLV-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.73
Rot. Bonds2

About 3-propan-2-yl-1-(trifluoromethylsulfonyl)-2,5-dihydropyrrole

3-propan-2-yl-1-(trifluoromethylsulfonyl)-2,5-dihydropyrrole (PubChem CID 70805485) has the molecular formula C8H12F3NO2S and a molecular weight of 243.25 g/mol. Its IUPAC name is 3-propan-2-yl-1-(trifluoromethylsulfonyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-propan-2-yl-1-(trifluoromethylsulfonyl)-2,5-dihydropyrrole
PubChem CID70805485
Molecular FormulaC8H12F3NO2S
Molecular Weight243.25 g/mol
Exact Mass243.05
IUPAC Name3-propan-2-yl-1-(trifluoromethylsulfonyl)-2,5-dihydropyrrole
SMILESCC(C)C1=CCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO2S/c1-6(2)7-3-4-12(5-7)15(13,14)8(9,10)11/h3,6H,4-5H2,1-2H3
InChIKeyBKUYPPPPURTQLV-UHFFFAOYSA-N
XLogP1.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-(trifluoromethylsulfonyl)-2,5-dihydropyrrole?
The IUPAC name of 3-propan-2-yl-1-(trifluoromethylsulfonyl)-2,5-dihydropyrrole (CID 70805485) is 3-propan-2-yl-1-(trifluoromethylsulfonyl)-2,5-dihydropyrrole.
What is the SMILES notation for 3-propan-2-yl-1-(trifluoromethylsulfonyl)-2,5-dihydropyrrole?
The canonical SMILES for 3-propan-2-yl-1-(trifluoromethylsulfonyl)-2,5-dihydropyrrole is CC(C)C1=CCN(S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 3-propan-2-yl-1-(trifluoromethylsulfonyl)-2,5-dihydropyrrole?
The InChIKey is BKUYPPPPURTQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2S/c1-6(2)7-3-4-12(5-7)15(13,14)8(9,10)11/h3,6H,4-5H2,1-2H3.
What are the key properties of 3-propan-2-yl-1-(trifluoromethylsulfonyl)-2,5-dihydropyrrole?
3-propan-2-yl-1-(trifluoromethylsulfonyl)-2,5-dihydropyrrole has a molecular weight of 243.25 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-(trifluoromethylsulfonyl)-2,5-dihydropyrrole is sourced from PubChem (CID 70805485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).