3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine

C13H14Br2F3N — CID 113326063

IUPAC3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine
SMILESFC(F)(F)c1ccc(N2CCCC(CBr)C2)c(Br)c1
InChIInChI=1S/C13H14Br2F3N/c14-7-9-2-1-5-19(8-9)12-4-3-10(6-11(12)15)13(16,17)18/h3-4,6,9H,1-2,5,7-8H2
InChIKeySUHVAGPCSCMLCX-UHFFFAOYSA-N
MW401.06 g/mol
LogP5.08
Rot. Bonds2

About 3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine

3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine (PubChem CID 113326063) has the molecular formula C13H14Br2F3N and a molecular weight of 401.06 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine
PubChem CID113326063
Molecular FormulaC13H14Br2F3N
Molecular Weight401.06 g/mol
Exact Mass398.94
IUPAC Name3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine
SMILESFC(F)(F)c1ccc(N2CCCC(CBr)C2)c(Br)c1
InChIInChI=1S/C13H14Br2F3N/c14-7-9-2-1-5-19(8-9)12-4-3-10(6-11(12)15)13(16,17)18/h3-4,6,9H,1-2,5,7-8H2
InChIKeySUHVAGPCSCMLCX-UHFFFAOYSA-N
XLogP5.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.06
LogP ≤ 55.08
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-bromo-4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine (CID 113326063) is 3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine is FC(F)(F)c1ccc(N2CCCC(CBr)C2)c(Br)c1.
What is the InChIKey of 3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is SUHVAGPCSCMLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2F3N/c14-7-9-2-1-5-19(8-9)12-4-3-10(6-11(12)15)13(16,17)18/h3-4,6,9H,1-2,5,7-8H2.
What are the key properties of 3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine?
3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 401.06 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 113326063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).