magnesium;1-ethyl-4-[(2-fluorobenzene-4-id-1-yl)methyl]piperazine;bromide

C13H18BrFMgN2 — CID 91657736

IUPACmagnesium;1-ethyl-4-[(2-fluorobenzene-4-id-1-yl)methyl]piperazine;bromide
SMILESCCN1CCN(Cc2cc[c-]cc2F)CC1.[Br-].[Mg+2]
InChIInChI=1S/C13H18FN2.BrH.Mg/c1-2-15-7-9-16(10-8-15)11-12-5-3-4-6-13(12)14;;/h3,5-6H,2,7-11H2,1H3;1H;/q-1;;+2/p-1
InChIKeyPHCVOUSJWBPBRP-UHFFFAOYSA-M
MW325.51 g/mol
LogP-1.61
Rot. Bonds3

About magnesium;1-ethyl-4-[(2-fluorobenzene-4-id-1-yl)methyl]piperazine;bromide

magnesium;1-ethyl-4-[(2-fluorobenzene-4-id-1-yl)methyl]piperazine;bromide (PubChem CID 91657736) has the molecular formula C13H18BrFMgN2 and a molecular weight of 325.51 g/mol. Its IUPAC name is magnesium;1-ethyl-4-[(2-fluorobenzene-4-id-1-yl)methyl]piperazine;bromide.

Molecular Properties

Compound Namemagnesium;1-ethyl-4-[(2-fluorobenzene-4-id-1-yl)methyl]piperazine;bromide
PubChem CID91657736
Molecular FormulaC13H18BrFMgN2
Molecular Weight325.51 g/mol
Exact Mass324.05
IUPAC Namemagnesium;1-ethyl-4-[(2-fluorobenzene-4-id-1-yl)methyl]piperazine;bromide
SMILESCCN1CCN(Cc2cc[c-]cc2F)CC1.[Br-].[Mg+2]
InChIInChI=1S/C13H18FN2.BrH.Mg/c1-2-15-7-9-16(10-8-15)11-12-5-3-4-6-13(12)14;;/h3,5-6H,2,7-11H2,1H3;1H;/q-1;;+2/p-1
InChIKeyPHCVOUSJWBPBRP-UHFFFAOYSA-M
XLogP-1.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.51
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

magnesium;1-[(2-fluorobenzene-4-id-1-yl)methyl]azepane;bromide
CID 91655307
1-ethyl-4-[(3-fluoro-4-pyridinyl)methyl]piperazine
CID 126759788
1-ethyl-4-[(2-fluoro-4-propan-2-ylphenyl)methyl]piperazine
CID 145147205
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorobenzoic acid
CID 63067186
magnesium;1-ethyl-4-(phenylmethyl)piperazine;bromide
CID 91656246
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 24705768
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroaniline
CID 63188373
1-ethyl-4-[(3-fluoro-4-methylphenyl)methyl]piperazine
CID 122520466
1-[(4-bromo-2-chlorophenyl)methyl]-4-ethylpiperazine
CID 91800436
1-[[2-(difluoromethyl)-4-nitrophenyl]methyl]-4-ethylpiperazine
CID 166090592
1-[(2,4-difluorophenyl)methyl]-4-methylpiperazine
CID 763846

Frequently Asked Questions

What is the IUPAC name of magnesium;1-ethyl-4-[(2-fluorobenzene-4-id-1-yl)methyl]piperazine;bromide?
The IUPAC name of magnesium;1-ethyl-4-[(2-fluorobenzene-4-id-1-yl)methyl]piperazine;bromide (CID 91657736) is magnesium;1-ethyl-4-[(2-fluorobenzene-4-id-1-yl)methyl]piperazine;bromide.
What is the SMILES notation for magnesium;1-ethyl-4-[(2-fluorobenzene-4-id-1-yl)methyl]piperazine;bromide?
The canonical SMILES for magnesium;1-ethyl-4-[(2-fluorobenzene-4-id-1-yl)methyl]piperazine;bromide is CCN1CCN(Cc2cc[c-]cc2F)CC1.[Br-].[Mg+2].
What is the InChIKey of magnesium;1-ethyl-4-[(2-fluorobenzene-4-id-1-yl)methyl]piperazine;bromide?
The InChIKey is PHCVOUSJWBPBRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18FN2.BrH.Mg/c1-2-15-7-9-16(10-8-15)11-12-5-3-4-6-13(12)14;;/h3,5-6H,2,7-11H2,1H3;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;1-ethyl-4-[(2-fluorobenzene-4-id-1-yl)methyl]piperazine;bromide?
magnesium;1-ethyl-4-[(2-fluorobenzene-4-id-1-yl)methyl]piperazine;bromide has a molecular weight of 325.51 g/mol, XLogP of -1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-ethyl-4-[(2-fluorobenzene-4-id-1-yl)methyl]piperazine;bromide is sourced from PubChem (CID 91657736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).