2-(bromomethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine

C8H13BrF3N — CID 80676734

IUPAC2-(bromomethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine
SMILESFC(F)(F)CCN1CCCC1CBr
InChIInChI=1S/C8H13BrF3N/c9-6-7-2-1-4-13(7)5-3-8(10,11)12/h7H,1-6H2
InChIKeyVFVSZEATUSSNIS-UHFFFAOYSA-N
MW260.10 g/mol
LogP2.80
Rot. Bonds3

About 2-(bromomethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine

2-(bromomethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine (PubChem CID 80676734) has the molecular formula C8H13BrF3N and a molecular weight of 260.10 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine
PubChem CID80676734
Molecular FormulaC8H13BrF3N
Molecular Weight260.10 g/mol
Exact Mass259.02
IUPAC Name2-(bromomethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine
SMILESFC(F)(F)CCN1CCCC1CBr
InChIInChI=1S/C8H13BrF3N/c9-6-7-2-1-4-13(7)5-3-8(10,11)12/h7H,1-6H2
InChIKeyVFVSZEATUSSNIS-UHFFFAOYSA-N
XLogP2.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.10
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine (CID 80676734) is 2-(bromomethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine is FC(F)(F)CCN1CCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine?
The InChIKey is VFVSZEATUSSNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrF3N/c9-6-7-2-1-4-13(7)5-3-8(10,11)12/h7H,1-6H2.
What are the key properties of 2-(bromomethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine?
2-(bromomethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine has a molecular weight of 260.10 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(3,3,3-trifluoropropyl)pyrrolidine is sourced from PubChem (CID 80676734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).