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

C19H25BrF3NO3 — CID 67294273

IUPACtert-butyl 4-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOc2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H25BrF3NO3/c1-18(2,3)27-17(25)24-9-6-13(7-10-24)8-11-26-16-5-4-14(20)12-15(16)19(21,22)23/h4-5,12-13H,6-11H2,1-3H3
InChIKeyOTCLWJTYRKNFRZ-UHFFFAOYSA-N
MW452.31 g/mol
LogP5.88
Rot. Bonds4

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

tert-butyl 4-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 67294273) has the molecular formula C19H25BrF3NO3 and a molecular weight of 452.31 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
PubChem CID67294273
Molecular FormulaC19H25BrF3NO3
Molecular Weight452.31 g/mol
Exact Mass451.10
IUPAC Nametert-butyl 4-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOc2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C19H25BrF3NO3/c1-18(2,3)27-17(25)24-9-6-13(7-10-24)8-11-26-16-5-4-14(20)12-15(16)19(21,22)23/h4-5,12-13H,6-11H2,1-3H3
InChIKeyOTCLWJTYRKNFRZ-UHFFFAOYSA-N
XLogP5.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.31
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate (CID 67294273) is tert-butyl 4-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCOc2ccc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is OTCLWJTYRKNFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrF3NO3/c1-18(2,3)27-17(25)24-9-6-13(7-10-24)8-11-26-16-5-4-14(20)12-15(16)19(21,22)23/h4-5,12-13H,6-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 452.31 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-bromo-2-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67294273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).