1-[(2-bromo-6-fluorophenyl)methyl]-2,3-dimethylpiperazine

C13H18BrFN2 — CID 120843217

IUPAC1-[(2-bromo-6-fluorophenyl)methyl]-2,3-dimethylpiperazine
SMILESCC1NCCN(Cc2c(F)cccc2Br)C1C
InChIInChI=1S/C13H18BrFN2/c1-9-10(2)17(7-6-16-9)8-11-12(14)4-3-5-13(11)15/h3-5,9-10,16H,6-8H2,1-2H3
InChIKeyIQBVVQVSABHOQF-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.77
Rot. Bonds2

About 1-[(2-bromo-6-fluorophenyl)methyl]-2,3-dimethylpiperazine

1-[(2-bromo-6-fluorophenyl)methyl]-2,3-dimethylpiperazine (PubChem CID 120843217) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-[(2-bromo-6-fluorophenyl)methyl]-2,3-dimethylpiperazine.

Molecular Properties

Compound Name1-[(2-bromo-6-fluorophenyl)methyl]-2,3-dimethylpiperazine
PubChem CID120843217
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name1-[(2-bromo-6-fluorophenyl)methyl]-2,3-dimethylpiperazine
SMILESCC1NCCN(Cc2c(F)cccc2Br)C1C
InChIInChI=1S/C13H18BrFN2/c1-9-10(2)17(7-6-16-9)8-11-12(14)4-3-5-13(11)15/h3-5,9-10,16H,6-8H2,1-2H3
InChIKeyIQBVVQVSABHOQF-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-6-fluorophenyl)methyl]-2,3-dimethylpiperazine?
The IUPAC name of 1-[(2-bromo-6-fluorophenyl)methyl]-2,3-dimethylpiperazine (CID 120843217) is 1-[(2-bromo-6-fluorophenyl)methyl]-2,3-dimethylpiperazine.
What is the SMILES notation for 1-[(2-bromo-6-fluorophenyl)methyl]-2,3-dimethylpiperazine?
The canonical SMILES for 1-[(2-bromo-6-fluorophenyl)methyl]-2,3-dimethylpiperazine is CC1NCCN(Cc2c(F)cccc2Br)C1C.
What is the InChIKey of 1-[(2-bromo-6-fluorophenyl)methyl]-2,3-dimethylpiperazine?
The InChIKey is IQBVVQVSABHOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-9-10(2)17(7-6-16-9)8-11-12(14)4-3-5-13(11)15/h3-5,9-10,16H,6-8H2,1-2H3.
What are the key properties of 1-[(2-bromo-6-fluorophenyl)methyl]-2,3-dimethylpiperazine?
1-[(2-bromo-6-fluorophenyl)methyl]-2,3-dimethylpiperazine has a molecular weight of 301.20 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-6-fluorophenyl)methyl]-2,3-dimethylpiperazine is sourced from PubChem (CID 120843217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).