2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine

C9H15BrF3NS — CID 102785366

IUPAC2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine
SMILESCC1CCN(CCSC(F)(F)F)C1CBr
InChIInChI=1S/C9H15BrF3NS/c1-7-2-3-14(8(7)6-10)4-5-15-9(11,12)13/h7-8H,2-6H2,1H3
InChIKeyZHJZKRCSXVYNRY-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.34
Rot. Bonds4

About 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine

2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine (PubChem CID 102785366) has the molecular formula C9H15BrF3NS and a molecular weight of 306.19 g/mol. Its IUPAC name is 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine
PubChem CID102785366
Molecular FormulaC9H15BrF3NS
Molecular Weight306.19 g/mol
Exact Mass305.01
IUPAC Name2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine
SMILESCC1CCN(CCSC(F)(F)F)C1CBr
InChIInChI=1S/C9H15BrF3NS/c1-7-2-3-14(8(7)6-10)4-5-15-9(11,12)13/h7-8H,2-6H2,1H3
InChIKeyZHJZKRCSXVYNRY-UHFFFAOYSA-N
XLogP3.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Bromomethyl)-3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 102785381
2-(Bromomethyl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine
CID 102785415
2-(Bromomethyl)-1-(2,2-difluoroethyl)-3-methylpyrrolidine
CID 102785457
3-(2-Bromoethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine
CID 114800419
2-(Bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine
CID 116618138
3-(Bromomethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine
CID 116618156
3-(Bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine
CID 131162850
2-(Bromomethyl)-1-(2-ethylsulfanylethyl)-3-methylpyrrolidine
CID 102785536
2-(Bromomethyl)-1-(3-ethylsulfanylpropyl)-3-methylpyrrolidine
CID 102785581
2-(Bromomethyl)-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine
CID 102785582
2-(Bromomethyl)-3-methyl-1-(3-methylsulfanylpropyl)pyrrolidine
CID 102785647
3-(2-Bromoethyl)-1-(2-methylsulfanylethyl)pyrrolidine
CID 114800384

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine?
The IUPAC name of 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine (CID 102785366) is 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine is CC1CCN(CCSC(F)(F)F)C1CBr.
What is the InChIKey of 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine?
The InChIKey is ZHJZKRCSXVYNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrF3NS/c1-7-2-3-14(8(7)6-10)4-5-15-9(11,12)13/h7-8H,2-6H2,1H3.
What are the key properties of 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine?
2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine has a molecular weight of 306.19 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine is sourced from PubChem (CID 102785366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).