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

C13H14BrClF3N — CID 114060559

IUPAC1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine
SMILESFC(F)(F)C1CCCN(c2ccc(CCl)c(Br)c2)C1
InChIInChI=1S/C13H14BrClF3N/c14-12-6-11(4-3-9(12)7-15)19-5-1-2-10(8-19)13(16,17)18/h3-4,6,10H,1-2,5,7-8H2
InChIKeyKJIVFIPOTIAZDH-UHFFFAOYSA-N
MW356.61 g/mol
LogP4.97
Rot. Bonds2

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

1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine (PubChem CID 114060559) has the molecular formula C13H14BrClF3N and a molecular weight of 356.61 g/mol. Its IUPAC name is 1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine
PubChem CID114060559
Molecular FormulaC13H14BrClF3N
Molecular Weight356.61 g/mol
Exact Mass355.00
IUPAC Name1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine
SMILESFC(F)(F)C1CCCN(c2ccc(CCl)c(Br)c2)C1
InChIInChI=1S/C13H14BrClF3N/c14-12-6-11(4-3-9(12)7-15)19-5-1-2-10(8-19)13(16,17)18/h3-4,6,10H,1-2,5,7-8H2
InChIKeyKJIVFIPOTIAZDH-UHFFFAOYSA-N
XLogP4.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.61
LogP ≤ 54.97
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 1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine (CID 114060559) is 1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine is FC(F)(F)C1CCCN(c2ccc(CCl)c(Br)c2)C1.
What is the InChIKey of 1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine?
The InChIKey is KJIVFIPOTIAZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClF3N/c14-12-6-11(4-3-9(12)7-15)19-5-1-2-10(8-19)13(16,17)18/h3-4,6,10H,1-2,5,7-8H2.
What are the key properties of 1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine?
1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine has a molecular weight of 356.61 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 114060559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).