2-(1-cyano-1-fluoroprop-2-enoxy)-2-fluorobut-3-enenitrile

C8H6F2N2O — CID 87334450

IUPAC2-(1-cyano-1-fluoroprop-2-enoxy)-2-fluorobut-3-enenitrile
SMILESC=CC(F)(C#N)OC(F)(C#N)C=C
InChIInChI=1S/C8H6F2N2O/c1-3-7(9,5-11)13-8(10,4-2)6-12/h3-4H,1-2H2
InChIKeyXFTRHFNSAHXRPK-UHFFFAOYSA-N
MW184.14 g/mol
LogP1.75
Rot. Bonds4

About 2-(1-cyano-1-fluoroprop-2-enoxy)-2-fluorobut-3-enenitrile

2-(1-cyano-1-fluoroprop-2-enoxy)-2-fluorobut-3-enenitrile (PubChem CID 87334450) has the molecular formula C8H6F2N2O and a molecular weight of 184.14 g/mol. Its IUPAC name is 2-(1-cyano-1-fluoroprop-2-enoxy)-2-fluorobut-3-enenitrile.

Molecular Properties

Compound Name2-(1-cyano-1-fluoroprop-2-enoxy)-2-fluorobut-3-enenitrile
PubChem CID87334450
Molecular FormulaC8H6F2N2O
Molecular Weight184.14 g/mol
Exact Mass184.04
IUPAC Name2-(1-cyano-1-fluoroprop-2-enoxy)-2-fluorobut-3-enenitrile
SMILESC=CC(F)(C#N)OC(F)(C#N)C=C
InChIInChI=1S/C8H6F2N2O/c1-3-7(9,5-11)13-8(10,4-2)6-12/h3-4H,1-2H2
InChIKeyXFTRHFNSAHXRPK-UHFFFAOYSA-N
XLogP1.75
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.14
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyano-1-fluoroprop-2-enoxy)-2-fluorobut-3-enenitrile?
The IUPAC name of 2-(1-cyano-1-fluoroprop-2-enoxy)-2-fluorobut-3-enenitrile (CID 87334450) is 2-(1-cyano-1-fluoroprop-2-enoxy)-2-fluorobut-3-enenitrile.
What is the SMILES notation for 2-(1-cyano-1-fluoroprop-2-enoxy)-2-fluorobut-3-enenitrile?
The canonical SMILES for 2-(1-cyano-1-fluoroprop-2-enoxy)-2-fluorobut-3-enenitrile is C=CC(F)(C#N)OC(F)(C#N)C=C.
What is the InChIKey of 2-(1-cyano-1-fluoroprop-2-enoxy)-2-fluorobut-3-enenitrile?
The InChIKey is XFTRHFNSAHXRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O/c1-3-7(9,5-11)13-8(10,4-2)6-12/h3-4H,1-2H2.
What are the key properties of 2-(1-cyano-1-fluoroprop-2-enoxy)-2-fluorobut-3-enenitrile?
2-(1-cyano-1-fluoroprop-2-enoxy)-2-fluorobut-3-enenitrile has a molecular weight of 184.14 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyano-1-fluoroprop-2-enoxy)-2-fluorobut-3-enenitrile is sourced from PubChem (CID 87334450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).