3-(bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine

C8H14BrF2N — CID 131162850

IUPAC3-(bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine
SMILESCC1C(CBr)CCN1CC(F)F
InChIInChI=1S/C8H14BrF2N/c1-6-7(4-9)2-3-12(6)5-8(10)11/h6-8H,2-5H2,1H3
InChIKeyIHCBGDSWERJLPO-UHFFFAOYSA-N
MW242.11 g/mol
LogP2.36
Rot. Bonds3

About 3-(bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine

3-(bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine (PubChem CID 131162850) has the molecular formula C8H14BrF2N and a molecular weight of 242.11 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine
PubChem CID131162850
Molecular FormulaC8H14BrF2N
Molecular Weight242.11 g/mol
Exact Mass241.03
IUPAC Name3-(bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine
SMILESCC1C(CBr)CCN1CC(F)F
InChIInChI=1S/C8H14BrF2N/c1-6-7(4-9)2-3-12(6)5-8(10)11/h6-8H,2-5H2,1H3
InChIKeyIHCBGDSWERJLPO-UHFFFAOYSA-N
XLogP2.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.11
LogP ≤ 52.36
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 3-(bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine?
The IUPAC name of 3-(bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine (CID 131162850) is 3-(bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine.
What is the SMILES notation for 3-(bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine?
The canonical SMILES for 3-(bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine is CC1C(CBr)CCN1CC(F)F.
What is the InChIKey of 3-(bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine?
The InChIKey is IHCBGDSWERJLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrF2N/c1-6-7(4-9)2-3-12(6)5-8(10)11/h6-8H,2-5H2,1H3.
What are the key properties of 3-(bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine?
3-(bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine has a molecular weight of 242.11 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(2,2-difluoroethyl)-2-methylpyrrolidine is sourced from PubChem (CID 131162850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).