1-(5-bromo-4-fluoro-2-methylphenyl)-5-butan-2-yl-2-methylpiperazine

C16H24BrFN2 — CID 107594278

IUPAC1-(5-bromo-4-fluoro-2-methylphenyl)-5-butan-2-yl-2-methylpiperazine
SMILESCCC(C)C1CN(c2cc(Br)c(F)cc2C)C(C)CN1
InChIInChI=1S/C16H24BrFN2/c1-5-10(2)15-9-20(12(4)8-19-15)16-7-13(17)14(18)6-11(16)3/h6-7,10,12,15,19H,5,8-9H2,1-4H3
InChIKeyVJYCLWBRKAJUBX-UHFFFAOYSA-N
MW343.28 g/mol
LogP4.11
Rot. Bonds3

About 1-(5-bromo-4-fluoro-2-methylphenyl)-5-butan-2-yl-2-methylpiperazine

1-(5-bromo-4-fluoro-2-methylphenyl)-5-butan-2-yl-2-methylpiperazine (PubChem CID 107594278) has the molecular formula C16H24BrFN2 and a molecular weight of 343.28 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylphenyl)-5-butan-2-yl-2-methylpiperazine.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methylphenyl)-5-butan-2-yl-2-methylpiperazine
PubChem CID107594278
Molecular FormulaC16H24BrFN2
Molecular Weight343.28 g/mol
Exact Mass342.11
IUPAC Name1-(5-bromo-4-fluoro-2-methylphenyl)-5-butan-2-yl-2-methylpiperazine
SMILESCCC(C)C1CN(c2cc(Br)c(F)cc2C)C(C)CN1
InChIInChI=1S/C16H24BrFN2/c1-5-10(2)15-9-20(12(4)8-19-15)16-7-13(17)14(18)6-11(16)3/h6-7,10,12,15,19H,5,8-9H2,1-4H3
InChIKeyVJYCLWBRKAJUBX-UHFFFAOYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-5-butan-2-yl-2-methylpiperazine?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-5-butan-2-yl-2-methylpiperazine (CID 107594278) is 1-(5-bromo-4-fluoro-2-methylphenyl)-5-butan-2-yl-2-methylpiperazine.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylphenyl)-5-butan-2-yl-2-methylpiperazine?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylphenyl)-5-butan-2-yl-2-methylpiperazine is CCC(C)C1CN(c2cc(Br)c(F)cc2C)C(C)CN1.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylphenyl)-5-butan-2-yl-2-methylpiperazine?
The InChIKey is VJYCLWBRKAJUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN2/c1-5-10(2)15-9-20(12(4)8-19-15)16-7-13(17)14(18)6-11(16)3/h6-7,10,12,15,19H,5,8-9H2,1-4H3.
What are the key properties of 1-(5-bromo-4-fluoro-2-methylphenyl)-5-butan-2-yl-2-methylpiperazine?
1-(5-bromo-4-fluoro-2-methylphenyl)-5-butan-2-yl-2-methylpiperazine has a molecular weight of 343.28 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methylphenyl)-5-butan-2-yl-2-methylpiperazine is sourced from PubChem (CID 107594278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).