1-[(3-bromo-6-chloro-2-fluorophenyl)methyl]piperidine

C12H14BrClFN — CID 171096438

IUPAC1-[(3-bromo-6-chloro-2-fluorophenyl)methyl]piperidine
SMILESFc1c(Br)ccc(Cl)c1CN1CCCCC1
InChIInChI=1S/C12H14BrClFN/c13-10-4-5-11(14)9(12(10)15)8-16-6-2-1-3-7-16/h4-5H,1-3,6-8H2
InChIKeyKJAIXHSJIGBMPB-UHFFFAOYSA-N
MW306.61 g/mol
LogP4.23
Rot. Bonds2

About 1-[(3-bromo-6-chloro-2-fluorophenyl)methyl]piperidine

1-[(3-bromo-6-chloro-2-fluorophenyl)methyl]piperidine (PubChem CID 171096438) has the molecular formula C12H14BrClFN and a molecular weight of 306.61 g/mol. Its IUPAC name is 1-[(3-bromo-6-chloro-2-fluorophenyl)methyl]piperidine.

Molecular Properties

Compound Name1-[(3-bromo-6-chloro-2-fluorophenyl)methyl]piperidine
PubChem CID171096438
Molecular FormulaC12H14BrClFN
Molecular Weight306.61 g/mol
Exact Mass305.00
IUPAC Name1-[(3-bromo-6-chloro-2-fluorophenyl)methyl]piperidine
SMILESFc1c(Br)ccc(Cl)c1CN1CCCCC1
InChIInChI=1S/C12H14BrClFN/c13-10-4-5-11(14)9(12(10)15)8-16-6-2-1-3-7-16/h4-5H,1-3,6-8H2
InChIKeyKJAIXHSJIGBMPB-UHFFFAOYSA-N
XLogP4.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.61
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(5-Bromo-2-chlorophenyl)methyl](methyl)amine
CID 43378980
N'-[(5-bromo-2-chlorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 103102225
2-[(5-Bromo-2-chlorophenyl)methyl-methylamino]acetonitrile
CID 72016700
4-Bromo-1-fluoro-2-(piperidinomethyl)benzene
CID 56776953
1-[(2-Chloro-6-fluorophenyl)methyl]piperidine
CID 22197571
1-(2-Chloro-4-fluorobenzyl)piperidine
CID 22197573
(3R)-1-[(2-chloro-6-fluorophenyl)methyl]-3-fluoropiperidine
CID 68066353
3-(5-Bromo-2-chlorophenyl)-1-ethyl-4-fluoropiperidine
CID 69592735
5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2H-pyridine
CID 150852808
N'-[(3-bromo-2-chloro-6-fluorophenyl)methyl]-N'-ethylethane-1,2-diamine
CID 170695982
1-(4-Bromo-2-chloro-5-fluorophenyl)-N,N-dimethylmethanamine
CID 172314801
1-(3-bromo-6-chloro-2-fluorophenyl)-N,N-dimethylmethanamine
CID 176010826

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-6-chloro-2-fluorophenyl)methyl]piperidine?
The IUPAC name of 1-[(3-bromo-6-chloro-2-fluorophenyl)methyl]piperidine (CID 171096438) is 1-[(3-bromo-6-chloro-2-fluorophenyl)methyl]piperidine.
What is the SMILES notation for 1-[(3-bromo-6-chloro-2-fluorophenyl)methyl]piperidine?
The canonical SMILES for 1-[(3-bromo-6-chloro-2-fluorophenyl)methyl]piperidine is Fc1c(Br)ccc(Cl)c1CN1CCCCC1.
What is the InChIKey of 1-[(3-bromo-6-chloro-2-fluorophenyl)methyl]piperidine?
The InChIKey is KJAIXHSJIGBMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFN/c13-10-4-5-11(14)9(12(10)15)8-16-6-2-1-3-7-16/h4-5H,1-3,6-8H2.
What are the key properties of 1-[(3-bromo-6-chloro-2-fluorophenyl)methyl]piperidine?
1-[(3-bromo-6-chloro-2-fluorophenyl)methyl]piperidine has a molecular weight of 306.61 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-6-chloro-2-fluorophenyl)methyl]piperidine is sourced from PubChem (CID 171096438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).