1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine

C18H20ClFN2 — CID 141484896

IUPAC1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine
SMILESCC1CN(Cc2ccccc2)CC(c2ccc(F)c(Cl)c2)N1
InChIInChI=1S/C18H20ClFN2/c1-13-10-22(11-14-5-3-2-4-6-14)12-18(21-13)15-7-8-17(20)16(19)9-15/h2-9,13,18,21H,10-12H2,1H3
InChIKeyPFRYZPJAQGWHQP-UHFFFAOYSA-N
MW318.82 g/mol
LogP4.01
Rot. Bonds3

About 1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine

1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine (PubChem CID 141484896) has the molecular formula C18H20ClFN2 and a molecular weight of 318.82 g/mol. Its IUPAC name is 1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine.

Molecular Properties

Compound Name1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine
PubChem CID141484896
Molecular FormulaC18H20ClFN2
Molecular Weight318.82 g/mol
Exact Mass318.13
IUPAC Name1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine
SMILESCC1CN(Cc2ccccc2)CC(c2ccc(F)c(Cl)c2)N1
InChIInChI=1S/C18H20ClFN2/c1-13-10-22(11-14-5-3-2-4-6-14)12-18(21-13)15-7-8-17(20)16(19)9-15/h2-9,13,18,21H,10-12H2,1H3
InChIKeyPFRYZPJAQGWHQP-UHFFFAOYSA-N
XLogP4.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine?
The IUPAC name of 1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine (CID 141484896) is 1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine.
What is the SMILES notation for 1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine?
The canonical SMILES for 1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine is CC1CN(Cc2ccccc2)CC(c2ccc(F)c(Cl)c2)N1.
What is the InChIKey of 1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine?
The InChIKey is PFRYZPJAQGWHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2/c1-13-10-22(11-14-5-3-2-4-6-14)12-18(21-13)15-7-8-17(20)16(19)9-15/h2-9,13,18,21H,10-12H2,1H3.
What are the key properties of 1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine?
1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine has a molecular weight of 318.82 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine is sourced from PubChem (CID 141484896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).