1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine

C13H18BrFN2 — CID 65416576

IUPAC1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine
SMILESCC1CN(C(C)c2ccc(F)c(Br)c2)CCN1
InChIInChI=1S/C13H18BrFN2/c1-9-8-17(6-5-16-9)10(2)11-3-4-13(15)12(14)7-11/h3-4,7,9-10,16H,5-6,8H2,1-2H3
InChIKeyTYSJQUHGBJPEMA-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.94
Rot. Bonds2

About 1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine

1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine (PubChem CID 65416576) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine
PubChem CID65416576
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine
SMILESCC1CN(C(C)c2ccc(F)c(Br)c2)CCN1
InChIInChI=1S/C13H18BrFN2/c1-9-8-17(6-5-16-9)10(2)11-3-4-13(15)12(14)7-11/h3-4,7,9-10,16H,5-6,8H2,1-2H3
InChIKeyTYSJQUHGBJPEMA-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine
CID 96801118
1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171168635
1-[1-(4-chlorophenyl)ethyl]-3-methylpiperazine
CID 64925953
1-[1-(3,4-dimethylphenyl)ethyl]-3-methylpiperazine
CID 65418520
3-methyl-1-(1-phenylethyl)piperazine;hydrochloride
CID 119924296
1-[1-(2-fluorophenyl)ethyl]-3-methylpiperazine;hydrochloride
CID 119924252
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924261
1-[bis(4-chlorophenyl)methyl]-3-methylpiperazine;methanol
CID 170615369
3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine
CID 64926136
2-(3-bromo-4-hydroxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979683
1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064656
1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171163329

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine?
The IUPAC name of 1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine (CID 65416576) is 1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine.
What is the SMILES notation for 1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine?
The canonical SMILES for 1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine is CC1CN(C(C)c2ccc(F)c(Br)c2)CCN1.
What is the InChIKey of 1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine?
The InChIKey is TYSJQUHGBJPEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-9-8-17(6-5-16-9)10(2)11-3-4-13(15)12(14)7-11/h3-4,7,9-10,16H,5-6,8H2,1-2H3.
What are the key properties of 1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine?
1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine has a molecular weight of 301.20 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-4-fluorophenyl)ethyl]-3-methylpiperazine is sourced from PubChem (CID 65416576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).