2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine

C13H15BrF3NO2S — CID 102786172

IUPAC2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine
SMILESCC1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)C1CBr
InChIInChI=1S/C13H15BrF3NO2S/c1-9-6-7-18(11(9)8-14)10-4-2-3-5-12(10)21(19,20)13(15,16)17/h2-5,9,11H,6-8H2,1H3
InChIKeyGZSMQLFZPBELGH-UHFFFAOYSA-N
MW386.23 g/mol
LogP3.59
Rot. Bonds3

About 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine

2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine (PubChem CID 102786172) has the molecular formula C13H15BrF3NO2S and a molecular weight of 386.23 g/mol. Its IUPAC name is 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine
PubChem CID102786172
Molecular FormulaC13H15BrF3NO2S
Molecular Weight386.23 g/mol
Exact Mass385.00
IUPAC Name2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine
SMILESCC1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)C1CBr
InChIInChI=1S/C13H15BrF3NO2S/c1-9-6-7-18(11(9)8-14)10-4-2-3-5-12(10)21(19,20)13(15,16)17/h2-5,9,11H,6-8H2,1H3
InChIKeyGZSMQLFZPBELGH-UHFFFAOYSA-N
XLogP3.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine
CID 102786244
3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol
CID 114680817
2-(bromomethyl)-3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 102788716
1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 55132124
2-ethyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperazine
CID 63600609
[1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-yl]methanol
CID 56796829
2-(chloromethyl)-3-methyl-1-(2-propylsulfonylphenyl)pyrrolidine
CID 102785770
3-bromo-1-[2-(trifluoromethylsulfonyl)phenyl]piperidine
CID 80673575
2-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-propan-2-ylbenzenesulfonamide
CID 102784168
4-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-ol
CID 80703033
2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine
CID 80667738
1-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-4-methylpiperidin-3-ol
CID 133446523

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine?
The IUPAC name of 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine (CID 102786172) is 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine is CC1CCN(c2ccccc2S(=O)(=O)C(F)(F)F)C1CBr.
What is the InChIKey of 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine?
The InChIKey is GZSMQLFZPBELGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2S/c1-9-6-7-18(11(9)8-14)10-4-2-3-5-12(10)21(19,20)13(15,16)17/h2-5,9,11H,6-8H2,1H3.
What are the key properties of 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine?
2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine has a molecular weight of 386.23 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidine is sourced from PubChem (CID 102786172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).