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

C9H16F3NO3 — CID 59410866

IUPACtert-butyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-8(2,3)16-7(14)13-4-5-15-6-9(10,11)12/h4-6H2,1-3H3,(H,13,14)
InChIKeyYQDZDLVCHLBDLM-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.09
Rot. Bonds4

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

tert-butyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate (PubChem CID 59410866) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is tert-butyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
PubChem CID59410866
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Nametert-butyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-8(2,3)16-7(14)13-4-5-15-6-9(10,11)12/h4-6H2,1-3H3,(H,13,14)
InChIKeyYQDZDLVCHLBDLM-UHFFFAOYSA-N
XLogP2.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate (CID 59410866) is tert-butyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate is CC(C)(C)OC(=O)NCCOCC(F)(F)F.
What is the InChIKey of tert-butyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate?
The InChIKey is YQDZDLVCHLBDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-8(2,3)16-7(14)13-4-5-15-6-9(10,11)12/h4-6H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate?
tert-butyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate has a molecular weight of 243.22 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate is sourced from PubChem (CID 59410866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).