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

C19H26BrF2NO3 — CID 59234006

IUPACtert-butyl 4-[3-(4-bromo-2,3-difluorophenoxy)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOc2ccc(Br)c(F)c2F)CC1
InChIInChI=1S/C19H26BrF2NO3/c1-19(2,3)26-18(24)23-10-8-13(9-11-23)5-4-12-25-15-7-6-14(20)16(21)17(15)22/h6-7,13H,4-5,8-12H2,1-3H3
InChIKeyVDCGITPQXJFVIM-UHFFFAOYSA-N
MW434.32 g/mol
LogP5.53
Rot. Bonds5

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

tert-butyl 4-[3-(4-bromo-2,3-difluorophenoxy)propyl]piperidine-1-carboxylate (PubChem CID 59234006) has the molecular formula C19H26BrF2NO3 and a molecular weight of 434.32 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-bromo-2,3-difluorophenoxy)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-bromo-2,3-difluorophenoxy)propyl]piperidine-1-carboxylate
PubChem CID59234006
Molecular FormulaC19H26BrF2NO3
Molecular Weight434.32 g/mol
Exact Mass433.11
IUPAC Nametert-butyl 4-[3-(4-bromo-2,3-difluorophenoxy)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOc2ccc(Br)c(F)c2F)CC1
InChIInChI=1S/C19H26BrF2NO3/c1-19(2,3)26-18(24)23-10-8-13(9-11-23)5-4-12-25-15-7-6-14(20)16(21)17(15)22/h6-7,13H,4-5,8-12H2,1-3H3
InChIKeyVDCGITPQXJFVIM-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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-bromo-2,3-difluorophenoxy)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-bromo-2,3-difluorophenoxy)propyl]piperidine-1-carboxylate (CID 59234006) is tert-butyl 4-[3-(4-bromo-2,3-difluorophenoxy)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-bromo-2,3-difluorophenoxy)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-bromo-2,3-difluorophenoxy)propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCOc2ccc(Br)c(F)c2F)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-bromo-2,3-difluorophenoxy)propyl]piperidine-1-carboxylate?
The InChIKey is VDCGITPQXJFVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrF2NO3/c1-19(2,3)26-18(24)23-10-8-13(9-11-23)5-4-12-25-15-7-6-14(20)16(21)17(15)22/h6-7,13H,4-5,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(4-bromo-2,3-difluorophenoxy)propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-bromo-2,3-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-2,3-difluorophenoxy)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 59234006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).