tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate

C19H26BrF2NO3 — CID 59233988

IUPACtert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOc2cc(F)c(Br)cc2F)CC1
InChIInChI=1S/C19H26BrF2NO3/c1-19(2,3)26-18(24)23-8-6-13(7-9-23)5-4-10-25-17-12-15(21)14(20)11-16(17)22/h11-13H,4-10H2,1-3H3
InChIKeyROYGKOFYIOHPGT-UHFFFAOYSA-N
MW434.32 g/mol
LogP5.53
Rot. Bonds5

About tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate

tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate (PubChem CID 59233988) has the molecular formula C19H26BrF2NO3 and a molecular weight of 434.32 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate
PubChem CID59233988
Molecular FormulaC19H26BrF2NO3
Molecular Weight434.32 g/mol
Exact Mass433.11
IUPAC Nametert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOc2cc(F)c(Br)cc2F)CC1
InChIInChI=1S/C19H26BrF2NO3/c1-19(2,3)26-18(24)23-8-6-13(7-9-23)5-4-10-25-17-12-15(21)14(20)11-16(17)22/h11-13H,4-10H2,1-3H3
InChIKeyROYGKOFYIOHPGT-UHFFFAOYSA-N
XLogP5.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.32
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate (CID 59233988) is tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCOc2cc(F)c(Br)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate?
The InChIKey is ROYGKOFYIOHPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrF2NO3/c1-19(2,3)26-18(24)23-8-6-13(7-9-23)5-4-10-25-17-12-15(21)14(20)11-16(17)22/h11-13H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate has a molecular weight of 434.32 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-bromo-2,5-difluorophenoxy)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 59233988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).