4-fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine

C8H9FN2 — CID 138705960

IUPAC4-fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C(C)=CC(F)=C(C)\C1=N/[H]
InChIInChI=1S/C8H9FN2/c1-4-3-6(9)5(2)8(11)7(4)10/h3,10-11H,1-2H3/b10-7+,11-8+
InChIKeyAQPAGRGBZOJCOH-AMMQDNIMSA-N
MW152.17 g/mol
LogP2.23
Rot. Bonds

About 4-fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine

4-fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 138705960) has the molecular formula C8H9FN2 and a molecular weight of 152.17 g/mol. Its IUPAC name is 4-fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4-fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine
PubChem CID138705960
Molecular FormulaC8H9FN2
Molecular Weight152.17 g/mol
Exact Mass152.07
IUPAC Name4-fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C(C)=CC(F)=C(C)\C1=N/[H]
InChIInChI=1S/C8H9FN2/c1-4-3-6(9)5(2)8(11)7(4)10/h3,10-11H,1-2H3/b10-7+,11-8+
InChIKeyAQPAGRGBZOJCOH-AMMQDNIMSA-N
XLogP2.23
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 52.23
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-fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4-fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine (CID 138705960) is 4-fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4-fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4-fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C(C)=CC(F)=C(C)\C1=N/[H].
What is the InChIKey of 4-fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is AQPAGRGBZOJCOH-AMMQDNIMSA-N. The full InChI is InChI=1S/C8H9FN2/c1-4-3-6(9)5(2)8(11)7(4)10/h3,10-11H,1-2H3/b10-7+,11-8+.
What are the key properties of 4-fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine?
4-fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 152.17 g/mol, XLogP of 2.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 138705960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).