3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidine

C6H9BrF3N — CID 80676101

IUPAC3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidine
SMILESFC(F)(F)CN1CCC(Br)C1
InChIInChI=1S/C6H9BrF3N/c7-5-1-2-11(3-5)4-6(8,9)10/h5H,1-4H2
InChIKeyVHUPRWWRWHVROC-UHFFFAOYSA-N
MW232.04 g/mol
LogP2.02
Rot. Bonds1

About 3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidine

3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidine (PubChem CID 80676101) has the molecular formula C6H9BrF3N and a molecular weight of 232.04 g/mol. Its IUPAC name is 3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidine.

Molecular Properties

Compound Name3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidine
PubChem CID80676101
Molecular FormulaC6H9BrF3N
Molecular Weight232.04 g/mol
Exact Mass230.99
IUPAC Name3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidine
SMILESFC(F)(F)CN1CCC(Br)C1
InChIInChI=1S/C6H9BrF3N/c7-5-1-2-11(3-5)4-6(8,9)10/h5H,1-4H2
InChIKeyVHUPRWWRWHVROC-UHFFFAOYSA-N
XLogP2.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.04
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Bromoethyl)-3,3-difluoropyrrolidine hydrobromide
CID 137943264
3-Bromo-1-(2,2-difluoroethyl)pyrrolidine
CID 80676188
1-(3-Bromopropyl)-3,3-difluoropyrrolidine
CID 89545077
1-(Bromomethyl)-3,3-difluoropyrrolidine
CID 116991664
1-(2-Bromoethyl)-3,3-difluoropyrrolidine
CID 130712931
1-(2-Bromo-3,3,3-trifluoropropyl)pyrrolidine
CID 14965859
(R)-3-bromo-1-(trifluoromethyl)pyrrolidine
CID 71648808
(S)-3-bromo-1-(trifluoromethyl)pyrrolidine
CID 71648813
3-Bromo-1-(trifluoromethyl)pyrrolidine
CID 71648818
2-(Bromomethyl)-1-(trifluoromethyl)pyrrolidine
CID 71648847
2-(Bromomethyl)-1-(2,2-difluoroethyl)pyrrolidine
CID 80668531
2-(Bromomethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 80677165

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidine?
The IUPAC name of 3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidine (CID 80676101) is 3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidine.
What is the SMILES notation for 3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidine?
The canonical SMILES for 3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidine is FC(F)(F)CN1CCC(Br)C1.
What is the InChIKey of 3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidine?
The InChIKey is VHUPRWWRWHVROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrF3N/c7-5-1-2-11(3-5)4-6(8,9)10/h5H,1-4H2.
What are the key properties of 3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidine?
3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidine has a molecular weight of 232.04 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2,2-trifluoroethyl)pyrrolidine is sourced from PubChem (CID 80676101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).