2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine

C12H13BrClF3N2 — CID 80669474

IUPAC2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cnc(N2CCC(CBr)CC2)c(Cl)c1
InChIInChI=1S/C12H13BrClF3N2/c13-6-8-1-3-19(4-2-8)11-10(14)5-9(7-18-11)12(15,16)17/h5,7-8H,1-4,6H2
InChIKeyOESACUAENFCQDE-UHFFFAOYSA-N
MW357.60 g/mol
LogP4.37
Rot. Bonds2

About 2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine

2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine (PubChem CID 80669474) has the molecular formula C12H13BrClF3N2 and a molecular weight of 357.60 g/mol. Its IUPAC name is 2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
PubChem CID80669474
Molecular FormulaC12H13BrClF3N2
Molecular Weight357.60 g/mol
Exact Mass355.99
IUPAC Name2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine
SMILESFC(F)(F)c1cnc(N2CCC(CBr)CC2)c(Cl)c1
InChIInChI=1S/C12H13BrClF3N2/c13-6-8-1-3-19(4-2-8)11-10(14)5-9(7-18-11)12(15,16)17/h5,7-8H,1-4,6H2
InChIKeyOESACUAENFCQDE-UHFFFAOYSA-N
XLogP4.37
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 ≤ 54.37
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]-3-chloro-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine (CID 80669474) is 2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine is FC(F)(F)c1cnc(N2CCC(CBr)CC2)c(Cl)c1.
What is the InChIKey of 2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine?
The InChIKey is OESACUAENFCQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClF3N2/c13-6-8-1-3-19(4-2-8)11-10(14)5-9(7-18-11)12(15,16)17/h5,7-8H,1-4,6H2.
What are the key properties of 2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine?
2-[4-(bromomethyl)piperidin-1-yl]-3-chloro-5-(trifluoromethyl)pyridine has a molecular weight of 357.60 g/mol, XLogP of 4.37, 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]-3-chloro-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 80669474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).