1-aminoethenyl 4-fluorobenzenecarboximidate

C9H9FN2O — CID 178127931

IUPAC1-aminoethenyl 4-fluorobenzenecarboximidate
SMILES[H]/N=C(\OC(=C)N)c1ccc(F)cc1
InChIInChI=1S/C9H9FN2O/c1-6(11)13-9(12)7-2-4-8(10)5-3-7/h2-5,12H,1,11H2/b12-9-
InChIKeyWIKDBTRKZLKCDL-XFXZXTDPSA-N
MW180.18 g/mol
LogP1.60
Rot. Bonds2

About 1-aminoethenyl 4-fluorobenzenecarboximidate

1-aminoethenyl 4-fluorobenzenecarboximidate (PubChem CID 178127931) has the molecular formula C9H9FN2O and a molecular weight of 180.18 g/mol. Its IUPAC name is 1-aminoethenyl 4-fluorobenzenecarboximidate.

Molecular Properties

Compound Name1-aminoethenyl 4-fluorobenzenecarboximidate
PubChem CID178127931
Molecular FormulaC9H9FN2O
Molecular Weight180.18 g/mol
Exact Mass180.07
IUPAC Name1-aminoethenyl 4-fluorobenzenecarboximidate
SMILES[H]/N=C(\OC(=C)N)c1ccc(F)cc1
InChIInChI=1S/C9H9FN2O/c1-6(11)13-9(12)7-2-4-8(10)5-3-7/h2-5,12H,1,11H2/b12-9-
InChIKeyWIKDBTRKZLKCDL-XFXZXTDPSA-N
XLogP1.60
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-aminoethenyl 4-fluorobenzenecarboximidate?
The IUPAC name of 1-aminoethenyl 4-fluorobenzenecarboximidate (CID 178127931) is 1-aminoethenyl 4-fluorobenzenecarboximidate.
What is the SMILES notation for 1-aminoethenyl 4-fluorobenzenecarboximidate?
The canonical SMILES for 1-aminoethenyl 4-fluorobenzenecarboximidate is [H]/N=C(\OC(=C)N)c1ccc(F)cc1.
What is the InChIKey of 1-aminoethenyl 4-fluorobenzenecarboximidate?
The InChIKey is WIKDBTRKZLKCDL-XFXZXTDPSA-N. The full InChI is InChI=1S/C9H9FN2O/c1-6(11)13-9(12)7-2-4-8(10)5-3-7/h2-5,12H,1,11H2/b12-9-.
What are the key properties of 1-aminoethenyl 4-fluorobenzenecarboximidate?
1-aminoethenyl 4-fluorobenzenecarboximidate has a molecular weight of 180.18 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethenyl 4-fluorobenzenecarboximidate is sourced from PubChem (CID 178127931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).