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

C10H16F3NO2S — CID 155764494

IUPAC3-propan-2-yl-1-(3,3,3-trifluoropropylsulfonyl)-2,5-dihydropyrrole
SMILESCC(C)C1=CCN(S(=O)(=O)CCC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO2S/c1-8(2)9-3-5-14(7-9)17(15,16)6-4-10(11,12)13/h3,8H,4-7H2,1-2H3
InChIKeyHHXORGJFHIEHPP-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.17
Rot. Bonds4

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

3-propan-2-yl-1-(3,3,3-trifluoropropylsulfonyl)-2,5-dihydropyrrole (PubChem CID 155764494) has the molecular formula C10H16F3NO2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 3-propan-2-yl-1-(3,3,3-trifluoropropylsulfonyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-propan-2-yl-1-(3,3,3-trifluoropropylsulfonyl)-2,5-dihydropyrrole
PubChem CID155764494
Molecular FormulaC10H16F3NO2S
Molecular Weight271.30 g/mol
Exact Mass271.09
IUPAC Name3-propan-2-yl-1-(3,3,3-trifluoropropylsulfonyl)-2,5-dihydropyrrole
SMILESCC(C)C1=CCN(S(=O)(=O)CCC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO2S/c1-8(2)9-3-5-14(7-9)17(15,16)6-4-10(11,12)13/h3,8H,4-7H2,1-2H3
InChIKeyHHXORGJFHIEHPP-UHFFFAOYSA-N
XLogP2.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.17
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-(3,3,3-trifluoropropylsulfonyl)-2,5-dihydropyrrole?
The IUPAC name of 3-propan-2-yl-1-(3,3,3-trifluoropropylsulfonyl)-2,5-dihydropyrrole (CID 155764494) is 3-propan-2-yl-1-(3,3,3-trifluoropropylsulfonyl)-2,5-dihydropyrrole.
What is the SMILES notation for 3-propan-2-yl-1-(3,3,3-trifluoropropylsulfonyl)-2,5-dihydropyrrole?
The canonical SMILES for 3-propan-2-yl-1-(3,3,3-trifluoropropylsulfonyl)-2,5-dihydropyrrole is CC(C)C1=CCN(S(=O)(=O)CCC(F)(F)F)C1.
What is the InChIKey of 3-propan-2-yl-1-(3,3,3-trifluoropropylsulfonyl)-2,5-dihydropyrrole?
The InChIKey is HHXORGJFHIEHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2S/c1-8(2)9-3-5-14(7-9)17(15,16)6-4-10(11,12)13/h3,8H,4-7H2,1-2H3.
What are the key properties of 3-propan-2-yl-1-(3,3,3-trifluoropropylsulfonyl)-2,5-dihydropyrrole?
3-propan-2-yl-1-(3,3,3-trifluoropropylsulfonyl)-2,5-dihydropyrrole has a molecular weight of 271.30 g/mol, XLogP of 2.17, 4 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-(3,3,3-trifluoropropylsulfonyl)-2,5-dihydropyrrole is sourced from PubChem (CID 155764494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).