1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine

C15H22BrFN2 — CID 64845054

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine
SMILESCCC(C)C1CNCCN1Cc1cc(Br)ccc1F
InChIInChI=1S/C15H22BrFN2/c1-3-11(2)15-9-18-6-7-19(15)10-12-8-13(16)4-5-14(12)17/h4-5,8,11,15,18H,3,6-7,9-10H2,1-2H3
InChIKeyOBPGPAROWQEEFR-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.41
Rot. Bonds4

About 1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine

1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine (PubChem CID 64845054) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine
PubChem CID64845054
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine
SMILESCCC(C)C1CNCCN1Cc1cc(Br)ccc1F
InChIInChI=1S/C15H22BrFN2/c1-3-11(2)15-9-18-6-7-19(15)10-12-8-13(16)4-5-14(12)17/h4-5,8,11,15,18H,3,6-7,9-10H2,1-2H3
InChIKeyOBPGPAROWQEEFR-UHFFFAOYSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine (CID 64845054) is 1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine is CCC(C)C1CNCCN1Cc1cc(Br)ccc1F.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine?
The InChIKey is OBPGPAROWQEEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-3-11(2)15-9-18-6-7-19(15)10-12-8-13(16)4-5-14(12)17/h4-5,8,11,15,18H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine?
1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine has a molecular weight of 329.26 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-2-butan-2-ylpiperazine is sourced from PubChem (CID 64845054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).