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

C8H14BrF2N — CID 102785457

IUPAC2-(bromomethyl)-1-(2,2-difluoroethyl)-3-methylpyrrolidine
SMILESCC1CCN(CC(F)F)C1CBr
InChIInChI=1S/C8H14BrF2N/c1-6-2-3-12(5-8(10)11)7(6)4-9/h6-8H,2-5H2,1H3
InChIKeyNMWBHYHJAMCLJT-UHFFFAOYSA-N
MW242.11 g/mol
LogP2.36
Rot. Bonds3

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

2-(bromomethyl)-1-(2,2-difluoroethyl)-3-methylpyrrolidine (PubChem CID 102785457) has the molecular formula C8H14BrF2N and a molecular weight of 242.11 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(2,2-difluoroethyl)-3-methylpyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-1-(2,2-difluoroethyl)-3-methylpyrrolidine
PubChem CID102785457
Molecular FormulaC8H14BrF2N
Molecular Weight242.11 g/mol
Exact Mass241.03
IUPAC Name2-(bromomethyl)-1-(2,2-difluoroethyl)-3-methylpyrrolidine
SMILESCC1CCN(CC(F)F)C1CBr
InChIInChI=1S/C8H14BrF2N/c1-6-2-3-12(5-8(10)11)7(6)4-9/h6-8H,2-5H2,1H3
InChIKeyNMWBHYHJAMCLJT-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 2-(bromomethyl)-1-(2,2-difluoroethyl)-3-methylpyrrolidine?
The IUPAC name of 2-(bromomethyl)-1-(2,2-difluoroethyl)-3-methylpyrrolidine (CID 102785457) is 2-(bromomethyl)-1-(2,2-difluoroethyl)-3-methylpyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-1-(2,2-difluoroethyl)-3-methylpyrrolidine?
The canonical SMILES for 2-(bromomethyl)-1-(2,2-difluoroethyl)-3-methylpyrrolidine is CC1CCN(CC(F)F)C1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(2,2-difluoroethyl)-3-methylpyrrolidine?
The InChIKey is NMWBHYHJAMCLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrF2N/c1-6-2-3-12(5-8(10)11)7(6)4-9/h6-8H,2-5H2,1H3.
What are the key properties of 2-(bromomethyl)-1-(2,2-difluoroethyl)-3-methylpyrrolidine?
2-(bromomethyl)-1-(2,2-difluoroethyl)-3-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 2-(bromomethyl)-1-(2,2-difluoroethyl)-3-methylpyrrolidine is sourced from PubChem (CID 102785457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).