tert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate

C10H17FN2O2 — CID 143250366

IUPACtert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C(C)(F)C#N
InChIInChI=1S/C10H17FN2O2/c1-6-13(10(5,11)7-12)8(14)15-9(2,3)4/h6H2,1-5H3
InChIKeyDEESRZBYLVOKEW-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.45
Rot. Bonds2

About tert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate

tert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate (PubChem CID 143250366) has the molecular formula C10H17FN2O2 and a molecular weight of 216.26 g/mol. Its IUPAC name is tert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate
PubChem CID143250366
Molecular FormulaC10H17FN2O2
Molecular Weight216.26 g/mol
Exact Mass216.13
IUPAC Nametert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)C(C)(F)C#N
InChIInChI=1S/C10H17FN2O2/c1-6-13(10(5,11)7-12)8(14)15-9(2,3)4/h6H2,1-5H3
InChIKeyDEESRZBYLVOKEW-UHFFFAOYSA-N
XLogP2.45
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate?
The IUPAC name of tert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate (CID 143250366) is tert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)C(C)(F)C#N.
What is the InChIKey of tert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate?
The InChIKey is DEESRZBYLVOKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FN2O2/c1-6-13(10(5,11)7-12)8(14)15-9(2,3)4/h6H2,1-5H3.
What are the key properties of tert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate?
tert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate has a molecular weight of 216.26 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate is sourced from PubChem (CID 143250366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).