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

C18H24BrF3N2O2 — CID 90326448

IUPACtert-butyl N-[1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C18H24BrF3N2O2/c1-17(2,3)26-16(25)23-14-6-8-24(9-7-14)11-12-10-13(18(20,21)22)4-5-15(12)19/h4-5,10,14H,6-9,11H2,1-3H3,(H,23,25)
InChIKeyIAADENGUNCAMPH-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.96
Rot. Bonds3

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

tert-butyl N-[1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate (PubChem CID 90326448) has the molecular formula C18H24BrF3N2O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
PubChem CID90326448
Molecular FormulaC18H24BrF3N2O2
Molecular Weight437.30 g/mol
Exact Mass436.10
IUPAC Nametert-butyl N-[1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C18H24BrF3N2O2/c1-17(2,3)26-16(25)23-14-6-8-24(9-7-14)11-12-10-13(18(20,21)22)4-5-15(12)19/h4-5,10,14H,6-9,11H2,1-3H3,(H,23,25)
InChIKeyIAADENGUNCAMPH-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate (CID 90326448) is tert-butyl N-[1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2cc(C(F)(F)F)ccc2Br)CC1.
What is the InChIKey of tert-butyl N-[1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate?
The InChIKey is IAADENGUNCAMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrF3N2O2/c1-17(2,3)26-16(25)23-14-6-8-24(9-7-14)11-12-10-13(18(20,21)22)4-5-15(12)19/h4-5,10,14H,6-9,11H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[2-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-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 90326448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).