1-bromo-2-fluoro-4-methylbenzene;(4-bromo-3-fluorophenyl)methyl-triphenylphosphanium;tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylate;bromide

C66H70Br5F4N2O4P — CID 157279933

IUPAC1-bromo-2-fluoro-4-methylbenzene;(4-bromo-3-fluorophenyl)methyl-triphenylphosphanium;tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylate;bromide
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2ccc(Br)c(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(Cc2ccc(Br)c(F)c2)CC1.Cc1ccc(Br)c(F)c1.Fc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1Br.[Br-]
InChIInChI=1S/C25H20BrFP.C17H23BrFNO2.C17H21BrFNO2.C7H6BrF.BrH/c26-24-17-16-20(18-25(24)27)19-28(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*1-17(2,3)22-16(21)20-8-6-12(7-9-20)10-13-4-5-14(18)15(19)11-13;1-5-2-3-6(8)7(9)4-5;/h1-18H,19H2;4-5,11-12H,6-10H2,1-3H3;4-5,10-11H,6-9H2,1-3H3;2-4H,1H3;1H/q+1;;;;/p-1
InChIKeySGDOOJRLLHOURJ-UHFFFAOYSA-M
MW1461.78 g/mol
LogP15.76
Rot. Bonds8

About 1-bromo-2-fluoro-4-methylbenzene;(4-bromo-3-fluorophenyl)methyl-triphenylphosphanium;tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylate;bromide

1-bromo-2-fluoro-4-methylbenzene;(4-bromo-3-fluorophenyl)methyl-triphenylphosphanium;tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylate;bromide (PubChem CID 157279933) has the molecular formula C66H70Br5F4N2O4P and a molecular weight of 1461.78 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-methylbenzene;(4-bromo-3-fluorophenyl)methyl-triphenylphosphanium;tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylate;bromide.

Molecular Properties

Compound Name1-bromo-2-fluoro-4-methylbenzene;(4-bromo-3-fluorophenyl)methyl-triphenylphosphanium;tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylate;bromide
PubChem CID157279933
Molecular FormulaC66H70Br5F4N2O4P
Molecular Weight1461.78 g/mol
Exact Mass1456.09
IUPAC Name1-bromo-2-fluoro-4-methylbenzene;(4-bromo-3-fluorophenyl)methyl-triphenylphosphanium;tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylate;bromide
SMILESCC(C)(C)OC(=O)N1CCC(=Cc2ccc(Br)c(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(Cc2ccc(Br)c(F)c2)CC1.Cc1ccc(Br)c(F)c1.Fc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1Br.[Br-]
InChIInChI=1S/C25H20BrFP.C17H23BrFNO2.C17H21BrFNO2.C7H6BrF.BrH/c26-24-17-16-20(18-25(24)27)19-28(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*1-17(2,3)22-16(21)20-8-6-12(7-9-20)10-13-4-5-14(18)15(19)11-13;1-5-2-3-6(8)7(9)4-5;/h1-18H,19H2;4-5,11-12H,6-10H2,1-3H3;4-5,10-11H,6-9H2,1-3H3;2-4H,1H3;1H/q+1;;;;/p-1
InChIKeySGDOOJRLLHOURJ-UHFFFAOYSA-M
XLogP15.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001461.78
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-4-methylbenzene;(4-bromo-3-fluorophenyl)methyl-triphenylphosphanium;tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylate;bromide?
The IUPAC name of 1-bromo-2-fluoro-4-methylbenzene;(4-bromo-3-fluorophenyl)methyl-triphenylphosphanium;tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylate;bromide (CID 157279933) is 1-bromo-2-fluoro-4-methylbenzene;(4-bromo-3-fluorophenyl)methyl-triphenylphosphanium;tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylate;bromide.
What is the SMILES notation for 1-bromo-2-fluoro-4-methylbenzene;(4-bromo-3-fluorophenyl)methyl-triphenylphosphanium;tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylate;bromide?
The canonical SMILES for 1-bromo-2-fluoro-4-methylbenzene;(4-bromo-3-fluorophenyl)methyl-triphenylphosphanium;tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylate;bromide is CC(C)(C)OC(=O)N1CCC(=Cc2ccc(Br)c(F)c2)CC1.CC(C)(C)OC(=O)N1CCC(Cc2ccc(Br)c(F)c2)CC1.Cc1ccc(Br)c(F)c1.Fc1cc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1Br.[Br-].
What is the InChIKey of 1-bromo-2-fluoro-4-methylbenzene;(4-bromo-3-fluorophenyl)methyl-triphenylphosphanium;tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylate;bromide?
The InChIKey is SGDOOJRLLHOURJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H20BrFP.C17H23BrFNO2.C17H21BrFNO2.C7H6BrF.BrH/c26-24-17-16-20(18-25(24)27)19-28(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23;2*1-17(2,3)22-16(21)20-8-6-12(7-9-20)10-13-4-5-14(18)15(19)11-13;1-5-2-3-6(8)7(9)4-5;/h1-18H,19H2;4-5,11-12H,6-10H2,1-3H3;4-5,10-11H,6-9H2,1-3H3;2-4H,1H3;1H/q+1;;;;/p-1.
What are the key properties of 1-bromo-2-fluoro-4-methylbenzene;(4-bromo-3-fluorophenyl)methyl-triphenylphosphanium;tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylate;bromide?
1-bromo-2-fluoro-4-methylbenzene;(4-bromo-3-fluorophenyl)methyl-triphenylphosphanium;tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylate;bromide has a molecular weight of 1461.78 g/mol, XLogP of 15.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-4-methylbenzene;(4-bromo-3-fluorophenyl)methyl-triphenylphosphanium;tert-butyl 4-[(4-bromo-3-fluorophenyl)methylidene]piperidine-1-carboxylate;tert-butyl 4-[(4-bromo-3-fluorophenyl)methyl]piperidine-1-carboxylate;bromide is sourced from PubChem (CID 157279933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).