1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine

C6H9BrF3NO2S — CID 130507421

IUPAC1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine
SMILESO=S(=O)(CBr)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C6H9BrF3NO2S/c7-4-14(12,13)11-2-1-5(3-11)6(8,9)10/h5H,1-4H2
InChIKeyQQFSXNSRUIQMAY-UHFFFAOYSA-N
MW296.11 g/mol
LogP1.55
Rot. Bonds2

About 1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine

1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine (PubChem CID 130507421) has the molecular formula C6H9BrF3NO2S and a molecular weight of 296.11 g/mol. Its IUPAC name is 1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine
PubChem CID130507421
Molecular FormulaC6H9BrF3NO2S
Molecular Weight296.11 g/mol
Exact Mass294.95
IUPAC Name1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine
SMILESO=S(=O)(CBr)N1CCC(C(F)(F)F)C1
InChIInChI=1S/C6H9BrF3NO2S/c7-4-14(12,13)11-2-1-5(3-11)6(8,9)10/h5H,1-4H2
InChIKeyQQFSXNSRUIQMAY-UHFFFAOYSA-N
XLogP1.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.11
LogP ≤ 51.55
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

4-(trifluoromethyl)piperidine-1-sulfonamide
CID 58349803
1-pyrrolidin-1-ylsulfonyl-4-(trifluoromethyl)piperidine
CID 127364965
1-(4-bromophenyl)sulfonyl-3-(trifluoromethyl)pyrrolidine
CID 122530637
1-(bromomethylsulfonyl)-4-tert-butylazepane
CID 83086079
1-methylsulfonyl-3-(trifluoromethyl)piperidine
CID 3646972
4-(bromomethylsulfonyl)-8-oxa-4-azabicyclo[5.1.0]octane
CID 117071011
ethane;1-methyl-3-(trifluoromethyl)pyrrolidine
CID 177172924
1-(bromomethylsulfonyl)-3-ethylpiperidine
CID 83093383
(1R,7R)-3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane
CID 98168050
3-(bromomethylsulfonyl)-8-oxa-3-azabicyclo[5.1.0]octane
CID 117071009
4-[(3R)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmorpholine
CID 94018195
4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]sulfonylmorpholine
CID 94018194

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine?
The IUPAC name of 1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine (CID 130507421) is 1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for 1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine?
The canonical SMILES for 1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine is O=S(=O)(CBr)N1CCC(C(F)(F)F)C1.
What is the InChIKey of 1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine?
The InChIKey is QQFSXNSRUIQMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrF3NO2S/c7-4-14(12,13)11-2-1-5(3-11)6(8,9)10/h5H,1-4H2.
What are the key properties of 1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine?
1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine has a molecular weight of 296.11 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethylsulfonyl)-3-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 130507421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).