5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine

C12H13BrClF3N2 — CID 106797166

IUPAC5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine
SMILESCC1CCN(c2ncc(Br)cc2C(F)(F)F)C1CCl
InChIInChI=1S/C12H13BrClF3N2/c1-7-2-3-19(10(7)5-14)11-9(12(15,16)17)4-8(13)6-18-11/h4,6-7,10H,2-3,5H2,1H3
InChIKeyDFSPLILBCJLZSI-UHFFFAOYSA-N
MW357.60 g/mol
LogP4.32
Rot. Bonds2

About 5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine

5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine (PubChem CID 106797166) has the molecular formula C12H13BrClF3N2 and a molecular weight of 357.60 g/mol. Its IUPAC name is 5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine
PubChem CID106797166
Molecular FormulaC12H13BrClF3N2
Molecular Weight357.60 g/mol
Exact Mass355.99
IUPAC Name5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine
SMILESCC1CCN(c2ncc(Br)cc2C(F)(F)F)C1CCl
InChIInChI=1S/C12H13BrClF3N2/c1-7-2-3-19(10(7)5-14)11-9(12(15,16)17)4-8(13)6-18-11/h4,6-7,10H,2-3,5H2,1H3
InChIKeyDFSPLILBCJLZSI-UHFFFAOYSA-N
XLogP4.32
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.60
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine?
The IUPAC name of 5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine (CID 106797166) is 5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine?
The canonical SMILES for 5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine is CC1CCN(c2ncc(Br)cc2C(F)(F)F)C1CCl.
What is the InChIKey of 5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine?
The InChIKey is DFSPLILBCJLZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClF3N2/c1-7-2-3-19(10(7)5-14)11-9(12(15,16)17)4-8(13)6-18-11/h4,6-7,10H,2-3,5H2,1H3.
What are the key properties of 5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine?
5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine has a molecular weight of 357.60 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 106797166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).