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

C8H8F2N2 — CID 144895536

IUPAC4,5-difluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C(C)=C(F)C(F)=C(C)\C1=N/[H]
InChIInChI=1S/C8H8F2N2/c1-3-5(9)6(10)4(2)8(12)7(3)11/h11-12H,1-2H3/b11-7+,12-8+
InChIKeyOWJXPBHUCPWNGA-MKICQXMISA-N
MW170.16 g/mol
LogP2.53
Rot. Bonds

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

4,5-difluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 144895536) has the molecular formula C8H8F2N2 and a molecular weight of 170.16 g/mol. Its IUPAC name is 4,5-difluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4,5-difluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine
PubChem CID144895536
Molecular FormulaC8H8F2N2
Molecular Weight170.16 g/mol
Exact Mass170.07
IUPAC Name4,5-difluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C(C)=C(F)C(F)=C(C)\C1=N/[H]
InChIInChI=1S/C8H8F2N2/c1-3-5(9)6(10)4(2)8(12)7(3)11/h11-12H,1-2H3/b11-7+,12-8+
InChIKeyOWJXPBHUCPWNGA-MKICQXMISA-N
XLogP2.53
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 52.53
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-difluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4,5-difluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine (CID 144895536) is 4,5-difluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4,5-difluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4,5-difluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C(C)=C(F)C(F)=C(C)\C1=N/[H].
What is the InChIKey of 4,5-difluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is OWJXPBHUCPWNGA-MKICQXMISA-N. The full InChI is InChI=1S/C8H8F2N2/c1-3-5(9)6(10)4(2)8(12)7(3)11/h11-12H,1-2H3/b11-7+,12-8+.
What are the key properties of 4,5-difluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine?
4,5-difluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 170.16 g/mol, XLogP of 2.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3,6-dimethylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 144895536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).