1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine

C13H18BrFN2 — CID 79701979

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine
SMILESCC1CN(Cc2cc(F)cc(Br)c2)CC(C)N1
InChIInChI=1S/C13H18BrFN2/c1-9-6-17(7-10(2)16-9)8-11-3-12(14)5-13(15)4-11/h3-5,9-10,16H,6-8H2,1-2H3
InChIKeyYCOVXLLNOMOJJI-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.77
Rot. Bonds2

About 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine

1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine (PubChem CID 79701979) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine
PubChem CID79701979
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine
SMILESCC1CN(Cc2cc(F)cc(Br)c2)CC(C)N1
InChIInChI=1S/C13H18BrFN2/c1-9-6-17(7-10(2)16-9)8-11-3-12(14)5-13(15)4-11/h3-5,9-10,16H,6-8H2,1-2H3
InChIKeyYCOVXLLNOMOJJI-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-3-pyridinyl)methyl]-3,5-dimethylpiperazine
CID 104973765
1-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959990
1-[(3,4-difluorophenyl)methyl]-3,5-dimethylpiperazine;hydrochloride
CID 119923924
1-[(3-bromo-5-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 79706473
(3S)-1-[(3-bromo-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 79673830
4-[(3-bromo-5-fluorophenyl)methyl]-6-(bromomethyl)-2,2-dimethylmorpholine
CID 114780762
5-[(3-bromo-5-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 79701186
1-[(3-bromo-5-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 79711387
4-[(3-bromo-5-fluorophenyl)methyl]morpholine
CID 79673314
1-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103728236
1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpiperazine;hydrochloride
CID 119923904
1-[2-(3-bromo-5-fluorophenyl)ethyl]-4-methylpiperidine
CID 171396188

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine (CID 79701979) is 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine is CC1CN(Cc2cc(F)cc(Br)c2)CC(C)N1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine?
The InChIKey is YCOVXLLNOMOJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-9-6-17(7-10(2)16-9)8-11-3-12(14)5-13(15)4-11/h3-5,9-10,16H,6-8H2,1-2H3.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine?
1-[(3-bromo-5-fluorophenyl)methyl]-3,5-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-[(3-bromo-5-fluorophenyl)methyl]-3,5-dimethylpiperazine is sourced from PubChem (CID 79701979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).