1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-di(propan-2-yl)piperazine

C17H26BrFN2 — CID 107594300

IUPAC1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-di(propan-2-yl)piperazine
SMILESCc1cc(F)c(Br)cc1N1CC(C(C)C)NCC1C(C)C
InChIInChI=1S/C17H26BrFN2/c1-10(2)15-9-21(17(8-20-15)11(3)4)16-7-13(18)14(19)6-12(16)5/h6-7,10-11,15,17,20H,8-9H2,1-5H3
InChIKeyMMATVIXJYCRRAF-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.36
Rot. Bonds3

About 1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-di(propan-2-yl)piperazine

1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-di(propan-2-yl)piperazine (PubChem CID 107594300) has the molecular formula C17H26BrFN2 and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-di(propan-2-yl)piperazine.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-di(propan-2-yl)piperazine
PubChem CID107594300
Molecular FormulaC17H26BrFN2
Molecular Weight357.31 g/mol
Exact Mass356.13
IUPAC Name1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-di(propan-2-yl)piperazine
SMILESCc1cc(F)c(Br)cc1N1CC(C(C)C)NCC1C(C)C
InChIInChI=1S/C17H26BrFN2/c1-10(2)15-9-21(17(8-20-15)11(3)4)16-7-13(18)14(19)6-12(16)5/h6-7,10-11,15,17,20H,8-9H2,1-5H3
InChIKeyMMATVIXJYCRRAF-UHFFFAOYSA-N
XLogP4.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.36
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)-2,5-di(propan-2-yl)piperazine?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-di(propan-2-yl)piperazine (CID 107594300) is 1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-di(propan-2-yl)piperazine.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-di(propan-2-yl)piperazine?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-di(propan-2-yl)piperazine is Cc1cc(F)c(Br)cc1N1CC(C(C)C)NCC1C(C)C.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-di(propan-2-yl)piperazine?
The InChIKey is MMATVIXJYCRRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN2/c1-10(2)15-9-21(17(8-20-15)11(3)4)16-7-13(18)14(19)6-12(16)5/h6-7,10-11,15,17,20H,8-9H2,1-5H3.
What are the key properties of 1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-di(propan-2-yl)piperazine?
1-(5-bromo-4-fluoro-2-methylphenyl)-2,5-di(propan-2-yl)piperazine has a molecular weight of 357.31 g/mol, XLogP of 4.36, 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)-2,5-di(propan-2-yl)piperazine is sourced from PubChem (CID 107594300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).