2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine

C14H18BrClFN — CID 107887471

IUPAC2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine
SMILESFc1cc(CN2CCCCC2CCBr)ccc1Cl
InChIInChI=1S/C14H18BrClFN/c15-7-6-12-3-1-2-8-18(12)10-11-4-5-13(16)14(17)9-11/h4-5,9,12H,1-3,6-8,10H2
InChIKeyNVQFGVMNBOQSEY-UHFFFAOYSA-N
MW334.66 g/mol
LogP4.62
Rot. Bonds4

About 2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine

2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine (PubChem CID 107887471) has the molecular formula C14H18BrClFN and a molecular weight of 334.66 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine
PubChem CID107887471
Molecular FormulaC14H18BrClFN
Molecular Weight334.66 g/mol
Exact Mass333.03
IUPAC Name2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine
SMILESFc1cc(CN2CCCCC2CCBr)ccc1Cl
InChIInChI=1S/C14H18BrClFN/c15-7-6-12-3-1-2-8-18(12)10-11-4-5-13(16)14(17)9-11/h4-5,9,12H,1-3,6-8,10H2
InChIKeyNVQFGVMNBOQSEY-UHFFFAOYSA-N
XLogP4.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.66
LogP ≤ 54.62
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-chloro-3-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 115311652
4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]phenol
CID 80670897
2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine
CID 80670822
2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 80671776
2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]ethanamine
CID 83230799
2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine
CID 103041371
1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine
CID 103041314
2-(2-bromoethyl)-1-[(2,3-difluorophenyl)methyl]piperidine
CID 80671783
1-[(4-chloro-3-fluorophenyl)methyl]piperidine-2-carboxamide
CID 75514745
1-[(4-chloro-3-fluorophenyl)methyl]-2-pyrrolidin-2-ylpiperidine
CID 63256226
2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine
CID 106869853
1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane
CID 116638475

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine?
The IUPAC name of 2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine (CID 107887471) is 2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine?
The canonical SMILES for 2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine is Fc1cc(CN2CCCCC2CCBr)ccc1Cl.
What is the InChIKey of 2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine?
The InChIKey is NVQFGVMNBOQSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFN/c15-7-6-12-3-1-2-8-18(12)10-11-4-5-13(16)14(17)9-11/h4-5,9,12H,1-3,6-8,10H2.
What are the key properties of 2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine?
2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine has a molecular weight of 334.66 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine is sourced from PubChem (CID 107887471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).