3-(bromomethyl)-1-(2-fluoroethyl)-5-methylpiperidine

C9H17BrFN — CID 130915085

IUPAC3-(bromomethyl)-1-(2-fluoroethyl)-5-methylpiperidine
SMILESCC1CC(CBr)CN(CCF)C1
InChIInChI=1S/C9H17BrFN/c1-8-4-9(5-10)7-12(6-8)3-2-11/h8-9H,2-7H2,1H3
InChIKeyODKCXSQYSGYMIC-UHFFFAOYSA-N
MW238.14 g/mol
LogP2.31
Rot. Bonds3

About 3-(bromomethyl)-1-(2-fluoroethyl)-5-methylpiperidine

3-(bromomethyl)-1-(2-fluoroethyl)-5-methylpiperidine (PubChem CID 130915085) has the molecular formula C9H17BrFN and a molecular weight of 238.14 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(2-fluoroethyl)-5-methylpiperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-(2-fluoroethyl)-5-methylpiperidine
PubChem CID130915085
Molecular FormulaC9H17BrFN
Molecular Weight238.14 g/mol
Exact Mass237.05
IUPAC Name3-(bromomethyl)-1-(2-fluoroethyl)-5-methylpiperidine
SMILESCC1CC(CBr)CN(CCF)C1
InChIInChI=1S/C9H17BrFN/c1-8-4-9(5-10)7-12(6-8)3-2-11/h8-9H,2-7H2,1H3
InChIKeyODKCXSQYSGYMIC-UHFFFAOYSA-N
XLogP2.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 52.31
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-fluoroethyl)-5-methylpiperidine?
The IUPAC name of 3-(bromomethyl)-1-(2-fluoroethyl)-5-methylpiperidine (CID 130915085) is 3-(bromomethyl)-1-(2-fluoroethyl)-5-methylpiperidine.
What is the SMILES notation for 3-(bromomethyl)-1-(2-fluoroethyl)-5-methylpiperidine?
The canonical SMILES for 3-(bromomethyl)-1-(2-fluoroethyl)-5-methylpiperidine is CC1CC(CBr)CN(CCF)C1.
What is the InChIKey of 3-(bromomethyl)-1-(2-fluoroethyl)-5-methylpiperidine?
The InChIKey is ODKCXSQYSGYMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrFN/c1-8-4-9(5-10)7-12(6-8)3-2-11/h8-9H,2-7H2,1H3.
What are the key properties of 3-(bromomethyl)-1-(2-fluoroethyl)-5-methylpiperidine?
3-(bromomethyl)-1-(2-fluoroethyl)-5-methylpiperidine has a molecular weight of 238.14 g/mol, XLogP of 2.31, 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-fluoroethyl)-5-methylpiperidine is sourced from PubChem (CID 130915085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).