tert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate

C18H25BrClFN2O3 — CID 171109323

IUPACtert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCOc2c(F)cc(Cl)cc2Br)CC1
InChIInChI=1S/C18H25BrClFN2O3/c1-18(2,3)26-17(24)22-13-4-6-23(7-5-13)8-9-25-16-14(19)10-12(20)11-15(16)21/h10-11,13H,4-9H2,1-3H3,(H,22,24)
InChIKeyJAHIYENPQUZIHH-UHFFFAOYSA-N
MW451.76 g/mol
LogP4.61
Rot. Bonds5

About tert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate (PubChem CID 171109323) has the molecular formula C18H25BrClFN2O3 and a molecular weight of 451.76 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate
PubChem CID171109323
Molecular FormulaC18H25BrClFN2O3
Molecular Weight451.76 g/mol
Exact Mass450.07
IUPAC Nametert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCOc2c(F)cc(Cl)cc2Br)CC1
InChIInChI=1S/C18H25BrClFN2O3/c1-18(2,3)26-17(24)22-13-4-6-23(7-5-13)8-9-25-16-14(19)10-12(20)11-15(16)21/h10-11,13H,4-9H2,1-3H3,(H,22,24)
InChIKeyJAHIYENPQUZIHH-UHFFFAOYSA-N
XLogP4.61
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.76
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]-4-methylpiperidine
CID 171109320
tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate
CID 170855026
tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate
CID 170855117
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate
CID 60512994
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
2-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]phenyl]acetic acid
CID 145346235
tert-butyl N-[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamate
CID 70931463
tert-butyl N-[1-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
CID 156865630
tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
CID 171637403
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate (CID 171109323) is tert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CCOc2c(F)cc(Cl)cc2Br)CC1.
What is the InChIKey of tert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate?
The InChIKey is JAHIYENPQUZIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrClFN2O3/c1-18(2,3)26-17(24)22-13-4-6-23(7-5-13)8-9-25-16-14(19)10-12(20)11-15(16)21/h10-11,13H,4-9H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate has a molecular weight of 451.76 g/mol, XLogP of 4.61, 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-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 171109323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).