tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate

C18H24BrF3N2O2 — CID 158272872

IUPACtert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cc(Br)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24BrF3N2O2/c1-17(2,3)26-16(25)23-15-4-6-24(7-5-15)11-12-8-13(18(20,21)22)10-14(19)9-12/h8-10,15H,4-7,11H2,1-3H3,(H,23,25)
InChIKeyGJGJNMLNYOOEKT-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate (PubChem CID 158272872) has the molecular formula C18H24BrF3N2O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
PubChem CID158272872
Molecular FormulaC18H24BrF3N2O2
Molecular Weight437.30 g/mol
Exact Mass436.10
IUPAC Nametert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cc(Br)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24BrF3N2O2/c1-17(2,3)26-16(25)23-15-4-6-24(7-5-15)11-12-8-13(18(20,21)22)10-14(19)9-12/h8-10,15H,4-7,11H2,1-3H3,(H,23,25)
InChIKeyGJGJNMLNYOOEKT-UHFFFAOYSA-N
XLogP4.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
tert-butyl N-[1-[(2-bromo-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 71632186
benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 171383376
tert-butyl N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]carbamate
CID 11669010
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
tert-butyl N-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 55921514
tert-butyl N-[1-[2-[2-bromo-5-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]carbamate
CID 170855026
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)piperidine
CID 172647999
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880874
tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate
CID 170453843

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate (CID 158272872) is tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2cc(Br)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate?
The InChIKey is GJGJNMLNYOOEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrF3N2O2/c1-17(2,3)26-16(25)23-15-4-6-24(7-5-15)11-12-8-13(18(20,21)22)10-14(19)9-12/h8-10,15H,4-7,11H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 437.30 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 158272872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).