2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole

C16H18F3NO2S — CID 118699152

IUPAC2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(CC1=CC2CN(Cc3ccccc3)CC2C1)C(F)(F)F
InChIInChI=1S/C16H18F3NO2S/c17-16(18,19)23(21,22)11-13-6-14-9-20(10-15(14)7-13)8-12-4-2-1-3-5-12/h1-6,14-15H,7-11H2
InChIKeyPMSIXFOCWUXACC-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.00
Rot. Bonds4

About 2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole

2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole (PubChem CID 118699152) has the molecular formula C16H18F3NO2S and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
PubChem CID118699152
Molecular FormulaC16H18F3NO2S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(CC1=CC2CN(Cc3ccccc3)CC2C1)C(F)(F)F
InChIInChI=1S/C16H18F3NO2S/c17-16(18,19)23(21,22)11-13-6-14-9-20(10-15(14)7-13)8-12-4-2-1-3-5-12/h1-6,14-15H,7-11H2
InChIKeyPMSIXFOCWUXACC-UHFFFAOYSA-N
XLogP3.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Benzylpyrrolidine-3-sulfonamide
CID 45791839
2-[(3-Fluorophenyl)methyl]-1lambda6,2-thiazolidine-1,1-dione
CID 60523291
1-(Phenylmethyl)-3-pyrrolidinesulfonyl fluoride
CID 45791749
1-Benzyl-4-(trifluoromethyl)pyrrolidine-3-sulfonic acid dimethylamide
CID 129876814
1-Benzyl-4-(trifluoromethyl)-3-methanesulfonylpyrrolidine
CID 129876881
cis-6-Benzyl-7a-(trifluoromethyl)-2,3,4,4a,5,7-hexahydrothiopyrano[2,3-c]pyrrole 1,1-dioxide
CID 162412394
(1S,5S)-3-benzyl-1-(trifluoromethyl)-6lambda6-thia-3-azabicyclo[3.2.0]heptane 6,6-dioxide
CID 162412396
5-benzyl-3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole 2,2-dioxide
CID 15686550
(3S)-1-benzylpyrrolidine-3-sulfonamide
CID 51723271
N-benzyl-N-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 53512796
N-benzyl-N-[(3-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 53517643
N-ethyl-N-[(3-fluorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 53532399

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole (CID 118699152) is 2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole is O=S(=O)(CC1=CC2CN(Cc3ccccc3)CC2C1)C(F)(F)F.
What is the InChIKey of 2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is PMSIXFOCWUXACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2S/c17-16(18,19)23(21,22)11-13-6-14-9-20(10-15(14)7-13)8-12-4-2-1-3-5-12/h1-6,14-15H,7-11H2.
What are the key properties of 2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 345.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 118699152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).