1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine

C13H18BrFN2 — CID 64924108

IUPAC1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine
SMILESCCC1(C)CN(c2ccc(F)cc2Br)CCN1
InChIInChI=1S/C13H18BrFN2/c1-3-13(2)9-17(7-6-16-13)12-5-4-10(15)8-11(12)14/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyPCCNKDBXZRBHPW-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.17
Rot. Bonds2

About 1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine

1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine (PubChem CID 64924108) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine
PubChem CID64924108
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine
SMILESCCC1(C)CN(c2ccc(F)cc2Br)CCN1
InChIInChI=1S/C13H18BrFN2/c1-3-13(2)9-17(7-6-16-13)12-5-4-10(15)8-11(12)14/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyPCCNKDBXZRBHPW-UHFFFAOYSA-N
XLogP3.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine (CID 64924108) is 1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine is CCC1(C)CN(c2ccc(F)cc2Br)CCN1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine?
The InChIKey is PCCNKDBXZRBHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-3-13(2)9-17(7-6-16-13)12-5-4-10(15)8-11(12)14/h4-5,8,16H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine?
1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine has a molecular weight of 301.20 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine is sourced from PubChem (CID 64924108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).