tert-butyl N-[3-methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butyl]carbamate

C15H29F3N2O3 — CID 107442252

IUPACtert-butyl N-[3-methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butyl]carbamate
SMILESCC(C)C(CNCCOCC(F)(F)F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H29F3N2O3/c1-11(2)12(9-20-13(21)23-14(3,4)5)8-19-6-7-22-10-15(16,17)18/h11-12,19H,6-10H2,1-5H3,(H,20,21)
InChIKeyRKOGIHMCMZQNSW-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.95
Rot. Bonds9

About tert-butyl N-[3-methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butyl]carbamate

tert-butyl N-[3-methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butyl]carbamate (PubChem CID 107442252) has the molecular formula C15H29F3N2O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butyl]carbamate
PubChem CID107442252
Molecular FormulaC15H29F3N2O3
Molecular Weight342.40 g/mol
Exact Mass342.21
IUPAC Nametert-butyl N-[3-methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butyl]carbamate
SMILESCC(C)C(CNCCOCC(F)(F)F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H29F3N2O3/c1-11(2)12(9-20-13(21)23-14(3,4)5)8-19-6-7-22-10-15(16,17)18/h11-12,19H,6-10H2,1-5H3,(H,20,21)
InChIKeyRKOGIHMCMZQNSW-UHFFFAOYSA-N
XLogP2.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butyl]carbamate (CID 107442252) is tert-butyl N-[3-methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butyl]carbamate is CC(C)C(CNCCOCC(F)(F)F)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butyl]carbamate?
The InChIKey is RKOGIHMCMZQNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N2O3/c1-11(2)12(9-20-13(21)23-14(3,4)5)8-19-6-7-22-10-15(16,17)18/h11-12,19H,6-10H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[3-methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butyl]carbamate?
tert-butyl N-[3-methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butyl]carbamate has a molecular weight of 342.40 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-2-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]butyl]carbamate is sourced from PubChem (CID 107442252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).