(E)-2-(ethyliminomethyl)-4-fluorobut-2-enenitrile

C7H9FN2 — CID 137467872

IUPAC(E)-2-(ethyliminomethyl)-4-fluorobut-2-enenitrile
SMILESCC/N=C/C(C#N)=C\CF
InChIInChI=1S/C7H9FN2/c1-2-10-6-7(5-9)3-4-8/h3,6H,2,4H2,1H3/b7-3-,10-6+
InChIKeyXLLCXEFKEVLBKX-PFWVIDTOSA-N
MW140.16 g/mol
LogP1.50
Rot. Bonds3

About (E)-2-(ethyliminomethyl)-4-fluorobut-2-enenitrile

(E)-2-(ethyliminomethyl)-4-fluorobut-2-enenitrile (PubChem CID 137467872) has the molecular formula C7H9FN2 and a molecular weight of 140.16 g/mol. Its IUPAC name is (E)-2-(ethyliminomethyl)-4-fluorobut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(ethyliminomethyl)-4-fluorobut-2-enenitrile
PubChem CID137467872
Molecular FormulaC7H9FN2
Molecular Weight140.16 g/mol
Exact Mass140.07
IUPAC Name(E)-2-(ethyliminomethyl)-4-fluorobut-2-enenitrile
SMILESCC/N=C/C(C#N)=C\CF
InChIInChI=1S/C7H9FN2/c1-2-10-6-7(5-9)3-4-8/h3,6H,2,4H2,1H3/b7-3-,10-6+
InChIKeyXLLCXEFKEVLBKX-PFWVIDTOSA-N
XLogP1.50
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.16
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(ethyliminomethyl)-4-fluorobut-2-enenitrile?
The IUPAC name of (E)-2-(ethyliminomethyl)-4-fluorobut-2-enenitrile (CID 137467872) is (E)-2-(ethyliminomethyl)-4-fluorobut-2-enenitrile.
What is the SMILES notation for (E)-2-(ethyliminomethyl)-4-fluorobut-2-enenitrile?
The canonical SMILES for (E)-2-(ethyliminomethyl)-4-fluorobut-2-enenitrile is CC/N=C/C(C#N)=C\CF.
What is the InChIKey of (E)-2-(ethyliminomethyl)-4-fluorobut-2-enenitrile?
The InChIKey is XLLCXEFKEVLBKX-PFWVIDTOSA-N. The full InChI is InChI=1S/C7H9FN2/c1-2-10-6-7(5-9)3-4-8/h3,6H,2,4H2,1H3/b7-3-,10-6+.
What are the key properties of (E)-2-(ethyliminomethyl)-4-fluorobut-2-enenitrile?
(E)-2-(ethyliminomethyl)-4-fluorobut-2-enenitrile has a molecular weight of 140.16 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(ethyliminomethyl)-4-fluorobut-2-enenitrile is sourced from PubChem (CID 137467872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).