4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine

C14H20ClFN2 — CID 114538487

IUPAC4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine
SMILESCC1CN(c2ccc(CCl)cc2F)CC(C)N1C
InChIInChI=1S/C14H20ClFN2/c1-10-8-18(9-11(2)17(10)3)14-5-4-12(7-15)6-13(14)16/h4-6,10-11H,7-9H2,1-3H3
InChIKeyOMTWXPJBTXLUQP-UHFFFAOYSA-N
MW270.78 g/mol
LogP3.09
Rot. Bonds2

About 4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine

4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine (PubChem CID 114538487) has the molecular formula C14H20ClFN2 and a molecular weight of 270.78 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine
PubChem CID114538487
Molecular FormulaC14H20ClFN2
Molecular Weight270.78 g/mol
Exact Mass270.13
IUPAC Name4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine
SMILESCC1CN(c2ccc(CCl)cc2F)CC(C)N1C
InChIInChI=1S/C14H20ClFN2/c1-10-8-18(9-11(2)17(10)3)14-5-4-12(7-15)6-13(14)16/h4-6,10-11H,7-9H2,1-3H3
InChIKeyOMTWXPJBTXLUQP-UHFFFAOYSA-N
XLogP3.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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'}

Analyze 4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine?
The IUPAC name of 4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine (CID 114538487) is 4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine.
What is the SMILES notation for 4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine?
The canonical SMILES for 4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine is CC1CN(c2ccc(CCl)cc2F)CC(C)N1C.
What is the InChIKey of 4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine?
The InChIKey is OMTWXPJBTXLUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2/c1-10-8-18(9-11(2)17(10)3)14-5-4-12(7-15)6-13(14)16/h4-6,10-11H,7-9H2,1-3H3.
What are the key properties of 4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine?
4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine has a molecular weight of 270.78 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine is sourced from PubChem (CID 114538487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).