1-[2-(bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine

C18H18BrClFN — CID 156503777

IUPAC1-[2-(bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine
SMILESFc1cc(Cl)ccc1C1CCN(c2ccccc2CBr)CC1
InChIInChI=1S/C18H18BrClFN/c19-12-14-3-1-2-4-18(14)22-9-7-13(8-10-22)16-6-5-15(20)11-17(16)21/h1-6,11,13H,7-10,12H2
InChIKeyYEISUYGCZRSHBX-UHFFFAOYSA-N
MW382.70 g/mol
LogP5.76
Rot. Bonds3

About 1-[2-(bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine

1-[2-(bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine (PubChem CID 156503777) has the molecular formula C18H18BrClFN and a molecular weight of 382.70 g/mol. Its IUPAC name is 1-[2-(bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine
PubChem CID156503777
Molecular FormulaC18H18BrClFN
Molecular Weight382.70 g/mol
Exact Mass381.03
IUPAC Name1-[2-(bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine
SMILESFc1cc(Cl)ccc1C1CCN(c2ccccc2CBr)CC1
InChIInChI=1S/C18H18BrClFN/c19-12-14-3-1-2-4-18(14)22-9-7-13(8-10-22)16-6-5-15(20)11-17(16)21/h1-6,11,13H,7-10,12H2
InChIKeyYEISUYGCZRSHBX-UHFFFAOYSA-N
XLogP5.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.70
LogP ≤ 55.76
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-[2-(bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine?
The IUPAC name of 1-[2-(bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine (CID 156503777) is 1-[2-(bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine.
What is the SMILES notation for 1-[2-(bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine?
The canonical SMILES for 1-[2-(bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine is Fc1cc(Cl)ccc1C1CCN(c2ccccc2CBr)CC1.
What is the InChIKey of 1-[2-(bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine?
The InChIKey is YEISUYGCZRSHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClFN/c19-12-14-3-1-2-4-18(14)22-9-7-13(8-10-22)16-6-5-15(20)11-17(16)21/h1-6,11,13H,7-10,12H2.
What are the key properties of 1-[2-(bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine?
1-[2-(bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine has a molecular weight of 382.70 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine is sourced from PubChem (CID 156503777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).