[cyano(difluoro)methyl] 1-fluoroethenyl carbonate

C5H2F3NO3 — CID 126722898

IUPAC[cyano(difluoro)methyl] 1-fluoroethenyl carbonate
SMILESC=C(F)OC(=O)OC(F)(F)C#N
InChIInChI=1S/C5H2F3NO3/c1-3(6)11-4(10)12-5(7,8)2-9/h1H2
InChIKeyLAFNYAILUJWYLB-UHFFFAOYSA-N
MW181.07 g/mol
LogP1.70
Rot. Bonds2

About [cyano(difluoro)methyl] 1-fluoroethenyl carbonate

[cyano(difluoro)methyl] 1-fluoroethenyl carbonate (PubChem CID 126722898) has the molecular formula C5H2F3NO3 and a molecular weight of 181.07 g/mol. Its IUPAC name is [cyano(difluoro)methyl] 1-fluoroethenyl carbonate.

Molecular Properties

Compound Name[cyano(difluoro)methyl] 1-fluoroethenyl carbonate
PubChem CID126722898
Molecular FormulaC5H2F3NO3
Molecular Weight181.07 g/mol
Exact Mass181.00
IUPAC Name[cyano(difluoro)methyl] 1-fluoroethenyl carbonate
SMILESC=C(F)OC(=O)OC(F)(F)C#N
InChIInChI=1S/C5H2F3NO3/c1-3(6)11-4(10)12-5(7,8)2-9/h1H2
InChIKeyLAFNYAILUJWYLB-UHFFFAOYSA-N
XLogP1.70
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [cyano(difluoro)methyl] 1-fluoroethenyl carbonate?
The IUPAC name of [cyano(difluoro)methyl] 1-fluoroethenyl carbonate (CID 126722898) is [cyano(difluoro)methyl] 1-fluoroethenyl carbonate.
What is the SMILES notation for [cyano(difluoro)methyl] 1-fluoroethenyl carbonate?
The canonical SMILES for [cyano(difluoro)methyl] 1-fluoroethenyl carbonate is C=C(F)OC(=O)OC(F)(F)C#N.
What is the InChIKey of [cyano(difluoro)methyl] 1-fluoroethenyl carbonate?
The InChIKey is LAFNYAILUJWYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3NO3/c1-3(6)11-4(10)12-5(7,8)2-9/h1H2.
What are the key properties of [cyano(difluoro)methyl] 1-fluoroethenyl carbonate?
[cyano(difluoro)methyl] 1-fluoroethenyl carbonate has a molecular weight of 181.07 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(difluoro)methyl] 1-fluoroethenyl carbonate is sourced from PubChem (CID 126722898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).