tert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate

C9H17F3N2O2 — CID 86650773

IUPACtert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-8(2,3)16-7(15)14-5-4-13-6-9(10,11)12/h13H,4-6H2,1-3H3,(H,14,15)
InChIKeyDKQRGTCZJUFLDF-UHFFFAOYSA-N
MW242.24 g/mol
LogP1.66
Rot. Bonds4

About tert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate

tert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate (PubChem CID 86650773) has the molecular formula C9H17F3N2O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is tert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate
PubChem CID86650773
Molecular FormulaC9H17F3N2O2
Molecular Weight242.24 g/mol
Exact Mass242.12
IUPAC Nametert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2/c1-8(2,3)16-7(15)14-5-4-13-6-9(10,11)12/h13H,4-6H2,1-3H3,(H,14,15)
InChIKeyDKQRGTCZJUFLDF-UHFFFAOYSA-N
XLogP1.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate (CID 86650773) is tert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNCC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate?
The InChIKey is DKQRGTCZJUFLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2/c1-8(2,3)16-7(15)14-5-4-13-6-9(10,11)12/h13H,4-6H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate?
tert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate has a molecular weight of 242.24 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,2,2-trifluoroethylamino)ethyl]carbamate is sourced from PubChem (CID 86650773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).