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

C9H17F2NO3 — CID 103081912

IUPACtert-butyl N-[2-(2,2-difluoroethoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCC(F)F
InChIInChI=1S/C9H17F2NO3/c1-9(2,3)15-8(13)12-4-5-14-6-7(10)11/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyXVZKPIYAMDIPAG-UHFFFAOYSA-N
MW225.23 g/mol
LogP1.79
Rot. Bonds5

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

tert-butyl N-[2-(2,2-difluoroethoxy)ethyl]carbamate (PubChem CID 103081912) has the molecular formula C9H17F2NO3 and a molecular weight of 225.23 g/mol. Its IUPAC name is tert-butyl N-[2-(2,2-difluoroethoxy)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,2-difluoroethoxy)ethyl]carbamate
PubChem CID103081912
Molecular FormulaC9H17F2NO3
Molecular Weight225.23 g/mol
Exact Mass225.12
IUPAC Nametert-butyl N-[2-(2,2-difluoroethoxy)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCC(F)F
InChIInChI=1S/C9H17F2NO3/c1-9(2,3)15-8(13)12-4-5-14-6-7(10)11/h7H,4-6H2,1-3H3,(H,12,13)
InChIKeyXVZKPIYAMDIPAG-UHFFFAOYSA-N
XLogP1.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 51.79
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-difluoroethoxy)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,2-difluoroethoxy)ethyl]carbamate (CID 103081912) is tert-butyl N-[2-(2,2-difluoroethoxy)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,2-difluoroethoxy)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,2-difluoroethoxy)ethyl]carbamate is CC(C)(C)OC(=O)NCCOCC(F)F.
What is the InChIKey of tert-butyl N-[2-(2,2-difluoroethoxy)ethyl]carbamate?
The InChIKey is XVZKPIYAMDIPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO3/c1-9(2,3)15-8(13)12-4-5-14-6-7(10)11/h7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-[2-(2,2-difluoroethoxy)ethyl]carbamate?
tert-butyl N-[2-(2,2-difluoroethoxy)ethyl]carbamate has a molecular weight of 225.23 g/mol, XLogP of 1.79, 5 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-difluoroethoxy)ethyl]carbamate is sourced from PubChem (CID 103081912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).