1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine

C13H16BrClFN — CID 79708872

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine
SMILESFc1cc(Br)cc(CN2CCCC(CCl)C2)c1
InChIInChI=1S/C13H16BrClFN/c14-12-4-11(5-13(16)6-12)9-17-3-1-2-10(7-15)8-17/h4-6,10H,1-3,7-9H2
InChIKeyYYEFRKGBJHATJC-UHFFFAOYSA-N
MW320.63 g/mol
LogP4.04
Rot. Bonds3

About 1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine

1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine (PubChem CID 79708872) has the molecular formula C13H16BrClFN and a molecular weight of 320.63 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine
PubChem CID79708872
Molecular FormulaC13H16BrClFN
Molecular Weight320.63 g/mol
Exact Mass319.01
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine
SMILESFc1cc(Br)cc(CN2CCCC(CCl)C2)c1
InChIInChI=1S/C13H16BrClFN/c14-12-4-11(5-13(16)6-12)9-17-3-1-2-10(7-15)8-17/h4-6,10H,1-3,7-9H2
InChIKeyYYEFRKGBJHATJC-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'}

Analyze 1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]methanamine
CID 79706155
2-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 79702644
1-[(3-bromo-5-fluorophenyl)methyl]-3-(2-chloroethyl)pyrrolidine
CID 114800664
1-[(4-bromo-2-fluorophenyl)methyl]-3-(chloromethyl)piperidine
CID 55183140
(3S)-1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 79673830
1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959990
1-benzyl-3-(chloromethyl)piperidine;hydrochloride
CID 53433579
2-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 79702647
1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylazepane
CID 79706574
methyl (3S)-1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673936
methyl 1-[(3-bromo-5-fluorophenyl)methyl]piperidine-3-carboxylate
CID 79673422
2-[1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]acetaldehyde
CID 90017877

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine (CID 79708872) is 1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine is Fc1cc(Br)cc(CN2CCCC(CCl)C2)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine?
The InChIKey is YYEFRKGBJHATJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFN/c14-12-4-11(5-13(16)6-12)9-17-3-1-2-10(7-15)8-17/h4-6,10H,1-3,7-9H2.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine?
1-[(3-bromo-5-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-[(3-bromo-5-fluorophenyl)methyl]-3-(chloromethyl)piperidine is sourced from PubChem (CID 79708872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).