magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide

C63H85BrF6MgN4O8 — CID 158023069

IUPACmagnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(F)(Cc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1.Fc1ccc(CC2(F)CCNCC2)cc1.[Br-].[CH2-]c1ccc(F)cc1.[Mg+2]
InChIInChI=1S/C17H23F2NO2.C17H24FNO3.C12H15F2N.C10H17NO3.C7H6F.BrH.Mg/c1-16(2,3)22-15(21)20-10-8-17(19,9-11-20)12-13-4-6-14(18)7-5-13;1-16(2,3)22-15(20)19-10-8-17(21,9-11-19)12-13-4-6-14(18)7-5-13;13-11-3-1-10(2-4-11)9-12(14)5-7-15-8-6-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6-2-4-7(8)5-3-6;;/h4-7H,8-12H2,1-3H3;4-7,21H,8-12H2,1-3H3;1-4,15H,5-9H2;4-7H2,1-3H3;2-5H,1H2;1H;/q;;;;-1;;+2/p-1
InChIKeyPQRHXOWLHCTBRD-UHFFFAOYSA-M
MW1244.59 g/mol
LogP9.91
Rot. Bonds6

About magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide

magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide (PubChem CID 158023069) has the molecular formula C63H85BrF6MgN4O8 and a molecular weight of 1244.59 g/mol. Its IUPAC name is magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide.

Molecular Properties

Compound Namemagnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide
PubChem CID158023069
Molecular FormulaC63H85BrF6MgN4O8
Molecular Weight1244.59 g/mol
Exact Mass1242.53
IUPAC Namemagnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(F)(Cc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1.Fc1ccc(CC2(F)CCNCC2)cc1.[Br-].[CH2-]c1ccc(F)cc1.[Mg+2]
InChIInChI=1S/C17H23F2NO2.C17H24FNO3.C12H15F2N.C10H17NO3.C7H6F.BrH.Mg/c1-16(2,3)22-15(21)20-10-8-17(19,9-11-20)12-13-4-6-14(18)7-5-13;1-16(2,3)22-15(20)19-10-8-17(21,9-11-19)12-13-4-6-14(18)7-5-13;13-11-3-1-10(2-4-11)9-12(14)5-7-15-8-6-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6-2-4-7(8)5-3-6;;/h4-7H,8-12H2,1-3H3;4-7,21H,8-12H2,1-3H3;1-4,15H,5-9H2;4-7H2,1-3H3;2-5H,1H2;1H;/q;;;;-1;;+2/p-1
InChIKeyPQRHXOWLHCTBRD-UHFFFAOYSA-M
XLogP9.91
TPSA137.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001244.59
LogP ≤ 59.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide?
The IUPAC name of magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide (CID 158023069) is magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide.
What is the SMILES notation for magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide?
The canonical SMILES for magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide is CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(F)(Cc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1.Fc1ccc(CC2(F)CCNCC2)cc1.[Br-].[CH2-]c1ccc(F)cc1.[Mg+2].
What is the InChIKey of magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide?
The InChIKey is PQRHXOWLHCTBRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23F2NO2.C17H24FNO3.C12H15F2N.C10H17NO3.C7H6F.BrH.Mg/c1-16(2,3)22-15(21)20-10-8-17(19,9-11-20)12-13-4-6-14(18)7-5-13;1-16(2,3)22-15(20)19-10-8-17(21,9-11-19)12-13-4-6-14(18)7-5-13;13-11-3-1-10(2-4-11)9-12(14)5-7-15-8-6-12;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-6-2-4-7(8)5-3-6;;/h4-7H,8-12H2,1-3H3;4-7,21H,8-12H2,1-3H3;1-4,15H,5-9H2;4-7H2,1-3H3;2-5H,1H2;1H;/q;;;;-1;;+2/p-1.
What are the key properties of magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide?
magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide has a molecular weight of 1244.59 g/mol, XLogP of 9.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide is sourced from PubChem (CID 158023069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).