tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate

C19H26BrF3N2O3 — CID 170855026

IUPACtert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCOc2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C19H26BrF3N2O3/c1-18(2,3)28-17(26)24-14-6-8-25(9-7-14)10-11-27-16-12-13(19(21,22)23)4-5-15(16)20/h4-5,12,14H,6-11H2,1-3H3,(H,24,26)
InChIKeyXDGZHSNHJKQNDQ-UHFFFAOYSA-N
MW467.33 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate (PubChem CID 170855026) has the molecular formula C19H26BrF3N2O3 and a molecular weight of 467.33 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate
PubChem CID170855026
Molecular FormulaC19H26BrF3N2O3
Molecular Weight467.33 g/mol
Exact Mass466.11
IUPAC Nametert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCOc2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C19H26BrF3N2O3/c1-18(2,3)28-17(26)24-14-6-8-25(9-7-14)10-11-27-16-12-13(19(21,22)23)4-5-15(16)20/h4-5,12,14H,6-11H2,1-3H3,(H,24,26)
InChIKeyXDGZHSNHJKQNDQ-UHFFFAOYSA-N
XLogP4.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate
CID 170855117
tert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate
CID 171109323
tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 158272872
2-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]phenyl]acetic acid
CID 145346235
tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate
CID 68902335
2-[2-bromo-5-(trifluoromethyl)phenoxy]-N-cyclohexylacetamide
CID 172906922
tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
CID 171637403
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422599
tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate
CID 11669010
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
tert-butyl N-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
CID 156865630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate (CID 170855026) is tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CCOc2cc(C(F)(F)F)ccc2Br)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate?
The InChIKey is XDGZHSNHJKQNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrF3N2O3/c1-18(2,3)28-17(26)24-14-6-8-25(9-7-14)10-11-27-16-12-13(19(21,22)23)4-5-15(16)20/h4-5,12,14H,6-11H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate has a molecular weight of 467.33 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 170855026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).