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

C6H4F2N2 — CID 70303232

IUPAC4,5-difluorocyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=C(F)C(F)=C\C1=N/[H]
InChIInChI=1S/C6H4F2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H/b9-5+,10-6+
InChIKeyODDMXWPSFCZJGL-NXZHAISVSA-N
MW142.11 g/mol
LogP1.75
Rot. Bonds

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

4,5-difluorocyclohexa-3,5-diene-1,2-diimine (PubChem CID 70303232) has the molecular formula C6H4F2N2 and a molecular weight of 142.11 g/mol. Its IUPAC name is 4,5-difluorocyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4,5-difluorocyclohexa-3,5-diene-1,2-diimine
PubChem CID70303232
Molecular FormulaC6H4F2N2
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name4,5-difluorocyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=C(F)C(F)=C\C1=N/[H]
InChIInChI=1S/C6H4F2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H/b9-5+,10-6+
InChIKeyODDMXWPSFCZJGL-NXZHAISVSA-N
XLogP1.75
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 51.75
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 4,5-difluorocyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4,5-difluorocyclohexa-3,5-diene-1,2-diimine (CID 70303232) is 4,5-difluorocyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4,5-difluorocyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4,5-difluorocyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=C(F)C(F)=C\C1=N/[H].
What is the InChIKey of 4,5-difluorocyclohexa-3,5-diene-1,2-diimine?
The InChIKey is ODDMXWPSFCZJGL-NXZHAISVSA-N. The full InChI is InChI=1S/C6H4F2N2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H/b9-5+,10-6+.
What are the key properties of 4,5-difluorocyclohexa-3,5-diene-1,2-diimine?
4,5-difluorocyclohexa-3,5-diene-1,2-diimine has a molecular weight of 142.11 g/mol, XLogP of 1.75, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluorocyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 70303232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).