2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine

C12H14BrF3N2 — CID 80669144

IUPAC2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccnc(N2CCC(CBr)CC2)c1
InChIInChI=1S/C12H14BrF3N2/c13-8-9-2-5-18(6-3-9)11-7-10(1-4-17-11)12(14,15)16/h1,4,7,9H,2-3,5-6,8H2
InChIKeyLUOXPCGFGNKONV-UHFFFAOYSA-N
MW323.16 g/mol
LogP3.71
Rot. Bonds2

About 2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine

2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine (PubChem CID 80669144) has the molecular formula C12H14BrF3N2 and a molecular weight of 323.16 g/mol. Its IUPAC name is 2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine
PubChem CID80669144
Molecular FormulaC12H14BrF3N2
Molecular Weight323.16 g/mol
Exact Mass322.03
IUPAC Name2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1ccnc(N2CCC(CBr)CC2)c1
InChIInChI=1S/C12H14BrF3N2/c13-8-9-2-5-18(6-3-9)11-7-10(1-4-17-11)12(14,15)16/h1,4,7,9H,2-3,5-6,8H2
InChIKeyLUOXPCGFGNKONV-UHFFFAOYSA-N
XLogP3.71
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 53.71
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 2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine (CID 80669144) is 2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine is FC(F)(F)c1ccnc(N2CCC(CBr)CC2)c1.
What is the InChIKey of 2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine?
The InChIKey is LUOXPCGFGNKONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2/c13-8-9-2-5-18(6-3-9)11-7-10(1-4-17-11)12(14,15)16/h1,4,7,9H,2-3,5-6,8H2.
What are the key properties of 2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine?
2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine has a molecular weight of 323.16 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 80669144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).