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

C13H16Cl2FN — CID 103041314

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine
SMILESFc1ccc(CN2CCCCC2CCl)cc1Cl
InChIInChI=1S/C13H16Cl2FN/c14-8-11-3-1-2-6-17(11)9-10-4-5-13(16)12(15)7-10/h4-5,7,11H,1-3,6,8-9H2
InChIKeyNAFOJHBRXJYLJL-UHFFFAOYSA-N
MW276.18 g/mol
LogP4.07
Rot. Bonds3

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

1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine (PubChem CID 103041314) has the molecular formula C13H16Cl2FN and a molecular weight of 276.18 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine
PubChem CID103041314
Molecular FormulaC13H16Cl2FN
Molecular Weight276.18 g/mol
Exact Mass275.06
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine
SMILESFc1ccc(CN2CCCCC2CCl)cc1Cl
InChIInChI=1S/C13H16Cl2FN/c14-8-11-3-1-2-6-17(11)9-10-4-5-13(16)12(15)7-10/h4-5,7,11H,1-3,6,8-9H2
InChIKeyNAFOJHBRXJYLJL-UHFFFAOYSA-N
XLogP4.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 54.07
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

2-(chloromethyl)-1-[(4-chlorophenyl)methyl]piperidine
CID 63386616
1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane
CID 116638678
2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine
CID 103041371
1-[(3-chloro-4-fluorophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 102978042
1-[2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-2-yl]ethyl]pyrrolidin-2-one
CID 70783740
N-[2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-2-yl]ethyl]acetamide
CID 70775004
1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine
CID 63386874
2-(chloromethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 55182780
N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-1-amine
CID 103038258
2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine
CID 107887471
1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane
CID 102620248
[1-[(4-chlorophenyl)methyl]piperidin-2-yl]methanamine
CID 23074040

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine (CID 103041314) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine is Fc1ccc(CN2CCCCC2CCl)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine?
The InChIKey is NAFOJHBRXJYLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FN/c14-8-11-3-1-2-6-17(11)9-10-4-5-13(16)12(15)7-10/h4-5,7,11H,1-3,6,8-9H2.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine?
1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine has a molecular weight of 276.18 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine is sourced from PubChem (CID 103041314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).