4-[2-(chloromethyl)-4-fluorophenyl]-2-ethyl-1-methylpiperazine

C14H20ClFN2 — CID 63610601

IUPAC4-[2-(chloromethyl)-4-fluorophenyl]-2-ethyl-1-methylpiperazine
SMILESCCC1CN(c2ccc(F)cc2CCl)CCN1C
InChIInChI=1S/C14H20ClFN2/c1-3-13-10-18(7-6-17(13)2)14-5-4-12(16)8-11(14)9-15/h4-5,8,13H,3,6-7,9-10H2,1-2H3
InChIKeyMOUQLLPNVXCPQK-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.09
Rot. Bonds3

About 4-[2-(chloromethyl)-4-fluorophenyl]-2-ethyl-1-methylpiperazine

4-[2-(chloromethyl)-4-fluorophenyl]-2-ethyl-1-methylpiperazine (PubChem CID 63610601) has the molecular formula C14H20ClFN2 and a molecular weight of 270.78 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-4-fluorophenyl]-2-ethyl-1-methylpiperazine.

Molecular Properties

Compound Name4-[2-(chloromethyl)-4-fluorophenyl]-2-ethyl-1-methylpiperazine
PubChem CID63610601
Molecular FormulaC14H20ClFN2
Molecular Weight270.78 g/mol
Exact Mass270.13
IUPAC Name4-[2-(chloromethyl)-4-fluorophenyl]-2-ethyl-1-methylpiperazine
SMILESCCC1CN(c2ccc(F)cc2CCl)CCN1C
InChIInChI=1S/C14H20ClFN2/c1-3-13-10-18(7-6-17(13)2)14-5-4-12(16)8-11(14)9-15/h4-5,8,13H,3,6-7,9-10H2,1-2H3
InChIKeyMOUQLLPNVXCPQK-UHFFFAOYSA-N
XLogP3.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-4-fluorophenyl]-2-ethyl-1-methylpiperazine?
The IUPAC name of 4-[2-(chloromethyl)-4-fluorophenyl]-2-ethyl-1-methylpiperazine (CID 63610601) is 4-[2-(chloromethyl)-4-fluorophenyl]-2-ethyl-1-methylpiperazine.
What is the SMILES notation for 4-[2-(chloromethyl)-4-fluorophenyl]-2-ethyl-1-methylpiperazine?
The canonical SMILES for 4-[2-(chloromethyl)-4-fluorophenyl]-2-ethyl-1-methylpiperazine is CCC1CN(c2ccc(F)cc2CCl)CCN1C.
What is the InChIKey of 4-[2-(chloromethyl)-4-fluorophenyl]-2-ethyl-1-methylpiperazine?
The InChIKey is MOUQLLPNVXCPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2/c1-3-13-10-18(7-6-17(13)2)14-5-4-12(16)8-11(14)9-15/h4-5,8,13H,3,6-7,9-10H2,1-2H3.
What are the key properties of 4-[2-(chloromethyl)-4-fluorophenyl]-2-ethyl-1-methylpiperazine?
4-[2-(chloromethyl)-4-fluorophenyl]-2-ethyl-1-methylpiperazine has a molecular weight of 270.78 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-4-fluorophenyl]-2-ethyl-1-methylpiperazine is sourced from PubChem (CID 63610601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).