1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride

C12H17BrClFN2 — CID 119924261

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
SMILESCC1CN(Cc2ccc(F)c(Br)c2)CCN1.Cl
InChIInChI=1S/C12H16BrFN2.ClH/c1-9-7-16(5-4-15-9)8-10-2-3-12(14)11(13)6-10;/h2-3,6,9,15H,4-5,7-8H2,1H3;1H
InChIKeyGAEYEBAPJXNTFZ-UHFFFAOYSA-N
MW323.64 g/mol
LogP2.80
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride

1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride (PubChem CID 119924261) has the molecular formula C12H17BrClFN2 and a molecular weight of 323.64 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
PubChem CID119924261
Molecular FormulaC12H17BrClFN2
Molecular Weight323.64 g/mol
Exact Mass322.02
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
SMILESCC1CN(Cc2ccc(F)c(Br)c2)CCN1.Cl
InChIInChI=1S/C12H16BrFN2.ClH/c1-9-7-16(5-4-15-9)8-10-2-3-12(14)11(13)6-10;/h2-3,6,9,15H,4-5,7-8H2,1H3;1H
InChIKeyGAEYEBAPJXNTFZ-UHFFFAOYSA-N
XLogP2.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.64
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane
CID 64859199
1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine
CID 80505562
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 64834581
1-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropyl)-1,4-diazepane
CID 64869282
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 96916148
[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119917749
(3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine
CID 120845778
1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
CID 64859030
1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazine
CID 83811097
1-[(3-bromo-4-fluorophenyl)methyl]azetidin-3-amine
CID 65244841
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride (CID 119924261) is 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride is CC1CN(Cc2ccc(F)c(Br)c2)CCN1.Cl.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride?
The InChIKey is GAEYEBAPJXNTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2.ClH/c1-9-7-16(5-4-15-9)8-10-2-3-12(14)11(13)6-10;/h2-3,6,9,15H,4-5,7-8H2,1H3;1H.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride?
1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride has a molecular weight of 323.64 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride is sourced from PubChem (CID 119924261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).