tert-butyl 4-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]piperidine-1-carboxylate

C20H27BrF3NO3 — CID 170321962

IUPACtert-butyl 4-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOc2cccc(Br)c2C(F)(F)F)CC1
InChIInChI=1S/C20H27BrF3NO3/c1-19(2,3)28-18(26)25-11-9-14(10-12-25)6-5-13-27-16-8-4-7-15(21)17(16)20(22,23)24/h4,7-8,14H,5-6,9-13H2,1-3H3
InChIKeyBRUVAFNDYAQNAB-UHFFFAOYSA-N
MW466.34 g/mol
LogP6.27
Rot. Bonds5

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

tert-butyl 4-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]piperidine-1-carboxylate (PubChem CID 170321962) has the molecular formula C20H27BrF3NO3 and a molecular weight of 466.34 g/mol. Its IUPAC name is tert-butyl 4-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]piperidine-1-carboxylate
PubChem CID170321962
Molecular FormulaC20H27BrF3NO3
Molecular Weight466.34 g/mol
Exact Mass465.11
IUPAC Nametert-butyl 4-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCOc2cccc(Br)c2C(F)(F)F)CC1
InChIInChI=1S/C20H27BrF3NO3/c1-19(2,3)28-18(26)25-11-9-14(10-12-25)6-5-13-27-16-8-4-7-15(21)17(16)20(22,23)24/h4,7-8,14H,5-6,9-13H2,1-3H3
InChIKeyBRUVAFNDYAQNAB-UHFFFAOYSA-N
XLogP6.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.34
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]piperidine-1-carboxylate (CID 170321962) is tert-butyl 4-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCOc2cccc(Br)c2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]piperidine-1-carboxylate?
The InChIKey is BRUVAFNDYAQNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrF3NO3/c1-19(2,3)28-18(26)25-11-9-14(10-12-25)6-5-13-27-16-8-4-7-15(21)17(16)20(22,23)24/h4,7-8,14H,5-6,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]piperidine-1-carboxylate has a molecular weight of 466.34 g/mol, XLogP of 6.27, 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-[3-bromo-2-(trifluoromethyl)phenoxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 170321962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).