1-[(2-bromo-4-fluorophenyl)methyl]-3,3-dimethylpiperazine

C13H18BrFN2 — CID 64832050

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-3,3-dimethylpiperazine
SMILESCC1(C)CN(Cc2ccc(F)cc2Br)CCN1
InChIInChI=1S/C13H18BrFN2/c1-13(2)9-17(6-5-16-13)8-10-3-4-11(15)7-12(10)14/h3-4,7,16H,5-6,8-9H2,1-2H3
InChIKeyJABAJNBVKILCQD-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.77
Rot. Bonds2

About 1-[(2-bromo-4-fluorophenyl)methyl]-3,3-dimethylpiperazine

1-[(2-bromo-4-fluorophenyl)methyl]-3,3-dimethylpiperazine (PubChem CID 64832050) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-3,3-dimethylpiperazine.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-3,3-dimethylpiperazine
PubChem CID64832050
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-3,3-dimethylpiperazine
SMILESCC1(C)CN(Cc2ccc(F)cc2Br)CCN1
InChIInChI=1S/C13H18BrFN2/c1-13(2)9-17(6-5-16-13)8-10-3-4-11(15)7-12(10)14/h3-4,7,16H,5-6,8-9H2,1-2H3
InChIKeyJABAJNBVKILCQD-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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Related Compounds

1-[(5-fluoro-2-methylphenyl)methyl]-3,3-dimethylpiperazine
CID 115970389
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 64871927
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994039
1-[(2-bromo-4-fluorophenyl)methyl]-5,5-dimethyl-2-propylpiperazine
CID 64837944
1-[2-(4-fluorophenyl)ethyl]-3,3-dimethylpiperazine
CID 64925974
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107407691
3-[(3,3-dimethylpiperazin-1-yl)methyl]-4-methylaniline
CID 68626792
1-[(5-fluoro-3-pyridinyl)methyl]-3,3-dimethylpiperazine
CID 104956316
1-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 103501620
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 103898107

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3,3-dimethylpiperazine?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3,3-dimethylpiperazine (CID 64832050) is 1-[(2-bromo-4-fluorophenyl)methyl]-3,3-dimethylpiperazine.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-3,3-dimethylpiperazine?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-3,3-dimethylpiperazine is CC1(C)CN(Cc2ccc(F)cc2Br)CCN1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-3,3-dimethylpiperazine?
The InChIKey is JABAJNBVKILCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-13(2)9-17(6-5-16-13)8-10-3-4-11(15)7-12(10)14/h3-4,7,16H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-3,3-dimethylpiperazine?
1-[(2-bromo-4-fluorophenyl)methyl]-3,3-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-4-fluorophenyl)methyl]-3,3-dimethylpiperazine is sourced from PubChem (CID 64832050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).