4-fluorocyclohexa-3,5-diene-1,2-diimine

C6H5FN2 — CID 145065299

IUPAC4-fluorocyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC(F)=C\C1=N/[H]
InChIInChI=1S/C6H5FN2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H/b8-5+,9-6+
InChIKeyACBXUIJMZDTIET-XVYDYJIPSA-N
MW124.12 g/mol
LogP1.45
Rot. Bonds

About 4-fluorocyclohexa-3,5-diene-1,2-diimine

4-fluorocyclohexa-3,5-diene-1,2-diimine (PubChem CID 145065299) has the molecular formula C6H5FN2 and a molecular weight of 124.12 g/mol. Its IUPAC name is 4-fluorocyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4-fluorocyclohexa-3,5-diene-1,2-diimine
PubChem CID145065299
Molecular FormulaC6H5FN2
Molecular Weight124.12 g/mol
Exact Mass124.04
IUPAC Name4-fluorocyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC(F)=C\C1=N/[H]
InChIInChI=1S/C6H5FN2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H/b8-5+,9-6+
InChIKeyACBXUIJMZDTIET-XVYDYJIPSA-N
XLogP1.45
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.12
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluorocyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4-fluorocyclohexa-3,5-diene-1,2-diimine (CID 145065299) is 4-fluorocyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4-fluorocyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4-fluorocyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=CC(F)=C\C1=N/[H].
What is the InChIKey of 4-fluorocyclohexa-3,5-diene-1,2-diimine?
The InChIKey is ACBXUIJMZDTIET-XVYDYJIPSA-N. The full InChI is InChI=1S/C6H5FN2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H/b8-5+,9-6+.
What are the key properties of 4-fluorocyclohexa-3,5-diene-1,2-diimine?
4-fluorocyclohexa-3,5-diene-1,2-diimine has a molecular weight of 124.12 g/mol, XLogP of 1.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorocyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 145065299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).