1-[1-(3-bromophenyl)-2-chloroethyl]piperidine

C13H17BrClN — CID 82094794

IUPAC1-[1-(3-bromophenyl)-2-chloroethyl]piperidine
SMILESClCC(c1cccc(Br)c1)N1CCCCC1
InChIInChI=1S/C13H17BrClN/c14-12-6-4-5-11(9-12)13(10-15)16-7-2-1-3-8-16/h4-6,9,13H,1-3,7-8,10H2
InChIKeyCGMZEAWXSHSWCR-UHFFFAOYSA-N
MW302.64 g/mol
LogP4.21
Rot. Bonds3

About 1-[1-(3-bromophenyl)-2-chloroethyl]piperidine

1-[1-(3-bromophenyl)-2-chloroethyl]piperidine (PubChem CID 82094794) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-2-chloroethyl]piperidine.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-2-chloroethyl]piperidine
PubChem CID82094794
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC Name1-[1-(3-bromophenyl)-2-chloroethyl]piperidine
SMILESClCC(c1cccc(Br)c1)N1CCCCC1
InChIInChI=1S/C13H17BrClN/c14-12-6-4-5-11(9-12)13(10-15)16-7-2-1-3-8-16/h4-6,9,13H,1-3,7-8,10H2
InChIKeyCGMZEAWXSHSWCR-UHFFFAOYSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 54.21
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-[2-chloro-1-(3-chlorophenyl)ethyl]piperidine
CID 82089462
4-(3-bromophenyl)-4-piperidin-1-ylbutan-2-one
CID 82135319
1-[(3-bromophenyl)-piperidin-1-ylmethyl]piperidine
CID 71395671
3-(2-chloro-1-pyrrolidin-1-ylethyl)pyridine
CID 82078027
N-[(3-bromophenyl)methyl]-2-phenyl-2-pyrrolidin-1-ylethanamine
CID 75854274
2-(3-bromophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine
CID 61429621
methyl 2-(3-bromophenyl)-2-piperidin-1-ylacetate
CID 116860463
1-[2-chloro-1-(4-methoxyphenyl)ethyl]piperidine
CID 82088353
1-[(1R)-1-(3-bromophenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310660
1-[2-amino-1-(3-bromophenyl)ethyl]-N,N-dimethylpiperidin-4-amine
CID 43585829
N-[1-(3-bromophenyl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43207807
1-[2-chloro-1-(4-ethylphenyl)ethyl]pyrrolidine
CID 82084005

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-2-chloroethyl]piperidine?
The IUPAC name of 1-[1-(3-bromophenyl)-2-chloroethyl]piperidine (CID 82094794) is 1-[1-(3-bromophenyl)-2-chloroethyl]piperidine.
What is the SMILES notation for 1-[1-(3-bromophenyl)-2-chloroethyl]piperidine?
The canonical SMILES for 1-[1-(3-bromophenyl)-2-chloroethyl]piperidine is ClCC(c1cccc(Br)c1)N1CCCCC1.
What is the InChIKey of 1-[1-(3-bromophenyl)-2-chloroethyl]piperidine?
The InChIKey is CGMZEAWXSHSWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN/c14-12-6-4-5-11(9-12)13(10-15)16-7-2-1-3-8-16/h4-6,9,13H,1-3,7-8,10H2.
What are the key properties of 1-[1-(3-bromophenyl)-2-chloroethyl]piperidine?
1-[1-(3-bromophenyl)-2-chloroethyl]piperidine has a molecular weight of 302.64 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-2-chloroethyl]piperidine is sourced from PubChem (CID 82094794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).