tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate

C19H26BrF3N2O4 — CID 170855117

IUPACtert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCOc2ccc(Br)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C19H26BrF3N2O4/c1-18(2,3)29-17(26)24-13-6-8-25(9-7-13)10-11-27-14-4-5-15(20)16(12-14)28-19(21,22)23/h4-5,12-13H,6-11H2,1-3H3,(H,24,26)
InChIKeyGZFBOHKSQLJLQZ-UHFFFAOYSA-N
MW483.33 g/mol
LogP4.72
Rot. Bonds6

About tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate (PubChem CID 170855117) has the molecular formula C19H26BrF3N2O4 and a molecular weight of 483.33 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate
PubChem CID170855117
Molecular FormulaC19H26BrF3N2O4
Molecular Weight483.33 g/mol
Exact Mass482.10
IUPAC Nametert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(CCOc2ccc(Br)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C19H26BrF3N2O4/c1-18(2,3)29-17(26)24-13-6-8-25(9-7-13)10-11-27-14-4-5-15(20)16(12-14)28-19(21,22)23/h4-5,12-13H,6-11H2,1-3H3,(H,24,26)
InChIKeyGZFBOHKSQLJLQZ-UHFFFAOYSA-N
XLogP4.72
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate
CID 170855026
2-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]phenyl]acetic acid
CID 145346235
tert-butyl N-[1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]piperidin-4-yl]carbamate
CID 171109323
tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
CID 10136089
tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171115659
2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 166176301
tert-butyl N-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 55921514
tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
CID 171115506
1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile
CID 171115466
methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422599
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-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate (CID 170855117) is tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(CCOc2ccc(Br)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate?
The InChIKey is GZFBOHKSQLJLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrF3N2O4/c1-18(2,3)29-17(26)24-13-6-8-25(9-7-13)10-11-27-14-4-5-15(20)16(12-14)28-19(21,22)23/h4-5,12-13H,6-11H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate has a molecular weight of 483.33 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 170855117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).