1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine

C13H16BrClFN — CID 55183140

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine
SMILESFc1cc(Br)ccc1CN1CCCC(CCl)C1
InChIInChI=1S/C13H16BrClFN/c14-12-4-3-11(13(16)6-12)9-17-5-1-2-10(7-15)8-17/h3-4,6,10H,1-2,5,7-9H2
InChIKeyJFWUBYWUHRZXLL-UHFFFAOYSA-N
MW320.63 g/mol
LogP4.04
Rot. Bonds3

About 1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine

1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine (PubChem CID 55183140) has the molecular formula C13H16BrClFN and a molecular weight of 320.63 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine
PubChem CID55183140
Molecular FormulaC13H16BrClFN
Molecular Weight320.63 g/mol
Exact Mass319.01
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine
SMILESFc1cc(Br)ccc1CN1CCCC(CCl)C1
InChIInChI=1S/C13H16BrClFN/c14-12-4-3-11(13(16)6-12)9-17-5-1-2-10(7-15)8-17/h3-4,6,10H,1-2,5,7-9H2
InChIKeyJFWUBYWUHRZXLL-UHFFFAOYSA-N
XLogP4.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.63
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 60644953
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915607
1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910008
N-[[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62592901
1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine
CID 79708872
1-[(4-bromo-2-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959961
1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-amine
CID 65245079
3-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]piperidine
CID 65318449
1-[(4-bromo-2-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165088
1-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388702
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]methanamine
CID 43438739
2-[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 63762828

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine (CID 55183140) is 1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine is Fc1cc(Br)ccc1CN1CCCC(CCl)C1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine?
The InChIKey is JFWUBYWUHRZXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFN/c14-12-4-3-11(13(16)6-12)9-17-5-1-2-10(7-15)8-17/h3-4,6,10H,1-2,5,7-9H2.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine?
1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine has a molecular weight of 320.63 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine is sourced from PubChem (CID 55183140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).