3-propan-2-yl-1-(4,4,4-trifluorobutylsulfonyl)-2,5-dihydropyrrole

C11H18F3NO2S — CID 155484858

IUPAC3-propan-2-yl-1-(4,4,4-trifluorobutylsulfonyl)-2,5-dihydropyrrole
SMILESCC(C)C1=CCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2S/c1-9(2)10-4-6-15(8-10)18(16,17)7-3-5-11(12,13)14/h4,9H,3,5-8H2,1-2H3
InChIKeyCDPBDIAJSVEXNS-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.56
Rot. Bonds5

About 3-propan-2-yl-1-(4,4,4-trifluorobutylsulfonyl)-2,5-dihydropyrrole

3-propan-2-yl-1-(4,4,4-trifluorobutylsulfonyl)-2,5-dihydropyrrole (PubChem CID 155484858) has the molecular formula C11H18F3NO2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-propan-2-yl-1-(4,4,4-trifluorobutylsulfonyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-propan-2-yl-1-(4,4,4-trifluorobutylsulfonyl)-2,5-dihydropyrrole
PubChem CID155484858
Molecular FormulaC11H18F3NO2S
Molecular Weight285.33 g/mol
Exact Mass285.10
IUPAC Name3-propan-2-yl-1-(4,4,4-trifluorobutylsulfonyl)-2,5-dihydropyrrole
SMILESCC(C)C1=CCN(S(=O)(=O)CCCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO2S/c1-9(2)10-4-6-15(8-10)18(16,17)7-3-5-11(12,13)14/h4,9H,3,5-8H2,1-2H3
InChIKeyCDPBDIAJSVEXNS-UHFFFAOYSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.56
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-(4,4,4-trifluorobutylsulfonyl)-2,5-dihydropyrrole?
The IUPAC name of 3-propan-2-yl-1-(4,4,4-trifluorobutylsulfonyl)-2,5-dihydropyrrole (CID 155484858) is 3-propan-2-yl-1-(4,4,4-trifluorobutylsulfonyl)-2,5-dihydropyrrole.
What is the SMILES notation for 3-propan-2-yl-1-(4,4,4-trifluorobutylsulfonyl)-2,5-dihydropyrrole?
The canonical SMILES for 3-propan-2-yl-1-(4,4,4-trifluorobutylsulfonyl)-2,5-dihydropyrrole is CC(C)C1=CCN(S(=O)(=O)CCCC(F)(F)F)C1.
What is the InChIKey of 3-propan-2-yl-1-(4,4,4-trifluorobutylsulfonyl)-2,5-dihydropyrrole?
The InChIKey is CDPBDIAJSVEXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2S/c1-9(2)10-4-6-15(8-10)18(16,17)7-3-5-11(12,13)14/h4,9H,3,5-8H2,1-2H3.
What are the key properties of 3-propan-2-yl-1-(4,4,4-trifluorobutylsulfonyl)-2,5-dihydropyrrole?
3-propan-2-yl-1-(4,4,4-trifluorobutylsulfonyl)-2,5-dihydropyrrole has a molecular weight of 285.33 g/mol, XLogP of 2.56, 5 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-(4,4,4-trifluorobutylsulfonyl)-2,5-dihydropyrrole is sourced from PubChem (CID 155484858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).