tert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate

C17H22BrClFNO3 — CID 155937197

IUPACtert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cc(F)c(Br)cc2Cl)CC1
InChIInChI=1S/C17H22BrClFNO3/c1-17(2,3)24-16(22)21-6-4-11(5-7-21)10-23-15-9-14(20)12(18)8-13(15)19/h8-9,11H,4-7,10H2,1-3H3
InChIKeyRYPXWOZRCDPZNX-UHFFFAOYSA-N
MW422.72 g/mol
LogP5.27
Rot. Bonds3

About tert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate (PubChem CID 155937197) has the molecular formula C17H22BrClFNO3 and a molecular weight of 422.72 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate
PubChem CID155937197
Molecular FormulaC17H22BrClFNO3
Molecular Weight422.72 g/mol
Exact Mass421.05
IUPAC Nametert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cc(F)c(Br)cc2Cl)CC1
InChIInChI=1S/C17H22BrClFNO3/c1-17(2,3)24-16(22)21-6-4-11(5-7-21)10-23-15-9-14(20)12(18)8-13(15)19/h8-9,11H,4-7,10H2,1-3H3
InChIKeyRYPXWOZRCDPZNX-UHFFFAOYSA-N
XLogP5.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.72
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-(4-Bromo-2-chlorophenoxy)propyl)-4-methylpiperidine
CID 2364329
Tert-butyl 4-[(2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 155937198
4-[(4-Bromo-2-chloro-5-fluorophenoxy)methyl]piperidine
CID 155937280
1-[2-[2-(4-Bromo-2-chlorophenoxy)ethoxy]ethyl]-4-methylpiperidine
CID 2268987
1-[2-[2-(4-Bromo-2-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine
CID 2934079
1-[3-(4-Bromo-2-chlorophenoxy)propyl]-3-methylpiperidine
CID 2935853
Tert-butyl 4-(2-chloro-5-fluorophenoxy)piperidine-1-carboxylate
CID 16732588
Tert-butyl 4-[(4-bromo-2-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902508
(1-Methylcyclopropyl) 4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 57930199
Tert-butyl 4-[(4-bromo-2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 57930210
Tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate
CID 59233988
Tert-butyl 4-[3-(4-bromo-2,3-difluorophenoxy)propyl]piperidine-1-carboxylate
CID 59234006

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate (CID 155937197) is tert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cc(F)c(Br)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is RYPXWOZRCDPZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClFNO3/c1-17(2,3)24-16(22)21-6-4-11(5-7-21)10-23-15-9-14(20)12(18)8-13(15)19/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 422.72 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155937197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).