tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamate

C19H26BrF3N2O3 — CID 68977431

IUPACtert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCc2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C19H26BrF3N2O3/c1-18(2,3)28-17(26)25-15-8-6-14(7-9-15)24-11-12-4-5-13(20)10-16(12)27-19(21,22)23/h4-5,10,14-15,24H,6-9,11H2,1-3H3,(H,25,26)
InChIKeyLQXQAXYDLOITIM-UHFFFAOYSA-N
MW467.33 g/mol
LogP5.27
Rot. Bonds5

About tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamate

tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamate (PubChem CID 68977431) has the molecular formula C19H26BrF3N2O3 and a molecular weight of 467.33 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamate
PubChem CID68977431
Molecular FormulaC19H26BrF3N2O3
Molecular Weight467.33 g/mol
Exact Mass466.11
IUPAC Nametert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCc2ccc(Br)cc2OC(F)(F)F)CC1
InChIInChI=1S/C19H26BrF3N2O3/c1-18(2,3)28-17(26)25-15-8-6-14(7-9-15)24-11-12-4-5-13(20)10-16(12)27-19(21,22)23/h4-5,10,14-15,24H,6-9,11H2,1-3H3,(H,25,26)
InChIKeyLQXQAXYDLOITIM-UHFFFAOYSA-N
XLogP5.27
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.33
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamate (CID 68977431) is tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NCc2ccc(Br)cc2OC(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamate?
The InChIKey is LQXQAXYDLOITIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrF3N2O3/c1-18(2,3)28-17(26)25-15-8-6-14(7-9-15)24-11-12-4-5-13(20)10-16(12)27-19(21,22)23/h4-5,10,14-15,24H,6-9,11H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamate?
tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamate has a molecular weight of 467.33 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 68977431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).