4,5-difluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine

C7H6F2N2 — CID 89255042

IUPAC4,5-difluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=C(F)C(F)=C\C1=N/C
InChIInChI=1S/C7H6F2N2/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3,10H,1H3/b10-6+,11-7+
InChIKeyVTNFKTVTRFSLLT-JMQWPVDRSA-N
MW156.13 g/mol
LogP1.80
Rot. Bonds

About 4,5-difluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine

4,5-difluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 89255042) has the molecular formula C7H6F2N2 and a molecular weight of 156.13 g/mol. Its IUPAC name is 4,5-difluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4,5-difluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine
PubChem CID89255042
Molecular FormulaC7H6F2N2
Molecular Weight156.13 g/mol
Exact Mass156.05
IUPAC Name4,5-difluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=C(F)C(F)=C\C1=N/C
InChIInChI=1S/C7H6F2N2/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3,10H,1H3/b10-6+,11-7+
InChIKeyVTNFKTVTRFSLLT-JMQWPVDRSA-N
XLogP1.80
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.13
LogP ≤ 51.80
H-Bond Donors ≤ 51
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-2-N-methylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4,5-difluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine (CID 89255042) is 4,5-difluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4,5-difluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4,5-difluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=C(F)C(F)=C\C1=N/C.
What is the InChIKey of 4,5-difluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is VTNFKTVTRFSLLT-JMQWPVDRSA-N. The full InChI is InChI=1S/C7H6F2N2/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3,10H,1H3/b10-6+,11-7+.
What are the key properties of 4,5-difluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine?
4,5-difluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 156.13 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-N-methylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 89255042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).