4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate

C33H45Br2F2N3O5 — CID 159627076

IUPAC4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2F)CC1.O=Cc1ccc(Br)cc1F
InChIInChI=1S/C16H22BrFN2O2.C10H19NO2.C7H4BrFO/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(17)10-14(12)18;1-10(2,3)13-9(12)11-7-5-4-6-8-11;8-6-2-1-5(4-10)7(9)3-6/h4-5,10H,6-9,11H2,1-3H3;4-8H2,1-3H3;1-4H
InChIKeyMOQDIUOJVHWDSX-UHFFFAOYSA-N
MW761.54 g/mol
LogP8.45
Rot. Bonds3

About 4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate

4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate (PubChem CID 159627076) has the molecular formula C33H45Br2F2N3O5 and a molecular weight of 761.54 g/mol. Its IUPAC name is 4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate.

Molecular Properties

Compound Name4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate
PubChem CID159627076
Molecular FormulaC33H45Br2F2N3O5
Molecular Weight761.54 g/mol
Exact Mass759.17
IUPAC Name4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2F)CC1.O=Cc1ccc(Br)cc1F
InChIInChI=1S/C16H22BrFN2O2.C10H19NO2.C7H4BrFO/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(17)10-14(12)18;1-10(2,3)13-9(12)11-7-5-4-6-8-11;8-6-2-1-5(4-10)7(9)3-6/h4-5,10H,6-9,11H2,1-3H3;4-8H2,1-3H3;1-4H
InChIKeyMOQDIUOJVHWDSX-UHFFFAOYSA-N
XLogP8.45
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.54
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 175880557
tert-butyl 4-[(5-bromo-2-fluoro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 146171641
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[4-bromo-2-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]piperazine-1-carboxylate
CID 171661938
1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine
CID 61057200
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate
CID 172647948
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 123222957

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate?
The IUPAC name of 4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate (CID 159627076) is 4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate.
What is the SMILES notation for 4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate?
The canonical SMILES for 4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2F)CC1.O=Cc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate?
The InChIKey is MOQDIUOJVHWDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O2.C10H19NO2.C7H4BrFO/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(17)10-14(12)18;1-10(2,3)13-9(12)11-7-5-4-6-8-11;8-6-2-1-5(4-10)7(9)3-6/h4-5,10H,6-9,11H2,1-3H3;4-8H2,1-3H3;1-4H.
What are the key properties of 4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate?
4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate has a molecular weight of 761.54 g/mol, XLogP of 8.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluorobenzaldehyde;tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate is sourced from PubChem (CID 159627076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).