4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine

C12H14BrClFNO — CID 155937280

IUPAC4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine
SMILESFc1cc(OCC2CCNCC2)c(Cl)cc1Br
InChIInChI=1S/C12H14BrClFNO/c13-9-5-10(14)12(6-11(9)15)17-7-8-1-3-16-4-2-8/h5-6,8,16H,1-4,7H2
InChIKeyLYIQXBGRVSKWCH-UHFFFAOYSA-N
MW322.61 g/mol
LogP3.62
Rot. Bonds3

About 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine

4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine (PubChem CID 155937280) has the molecular formula C12H14BrClFNO and a molecular weight of 322.61 g/mol. Its IUPAC name is 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine.

Molecular Properties

Compound Name4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine
PubChem CID155937280
Molecular FormulaC12H14BrClFNO
Molecular Weight322.61 g/mol
Exact Mass320.99
IUPAC Name4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine
SMILESFc1cc(OCC2CCNCC2)c(Cl)cc1Br
InChIInChI=1S/C12H14BrClFNO/c13-9-5-10(14)12(6-11(9)15)17-7-8-1-3-16-4-2-8/h5-6,8,16H,1-4,7H2
InChIKeyLYIQXBGRVSKWCH-UHFFFAOYSA-N
XLogP3.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.61
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-(4-Bromo-2-chlorophenoxy)propyl)-4-methylpiperidine
CID 2364329
Cambridge id 7002827
CID 2296672
N-allyl-N-[4-(4-bromo-2-chlorophenoxy)butyl]amine
CID 2297533
Tert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 155937197
Cambridge id 7011365
CID 2299265
1-[2-[2-(4-Bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine
CID 2268987
N-[3-(4-bromo-2-chlorophenoxy)propyl]-1,2-ethanediamine oxalate
CID 2296445
4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine
CID 2297968
4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2298264
1-[3-(4-Bromo-2-chlorophenoxy)propyl]-3-methylpiperidine
CID 2935853
4-[(4-Bromo-2-fluorophenoxy)methyl]piperidine
CID 26191144
4-[(2-Chloro-4-fluorophenoxy)methyl]piperidine
CID 61684353

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine?
The IUPAC name of 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine (CID 155937280) is 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine.
What is the SMILES notation for 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine?
The canonical SMILES for 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine is Fc1cc(OCC2CCNCC2)c(Cl)cc1Br.
What is the InChIKey of 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine?
The InChIKey is LYIQXBGRVSKWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO/c13-9-5-10(14)12(6-11(9)15)17-7-8-1-3-16-4-2-8/h5-6,8,16H,1-4,7H2.
What are the key properties of 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine?
4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine has a molecular weight of 322.61 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine is sourced from PubChem (CID 155937280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).