3-fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine

C7H7FN2 — CID 145065258

IUPAC3-fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC(C)=C(F)\C1=N\[H]
InChIInChI=1S/C7H7FN2/c1-4-2-3-5(9)7(10)6(4)8/h2-3,9-10H,1H3/b9-5+,10-7+
InChIKeyNHSXELVJNJSVNL-FWMCCXIMSA-N
MW138.14 g/mol
LogP1.84
Rot. Bonds

About 3-fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine

3-fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 145065258) has the molecular formula C7H7FN2 and a molecular weight of 138.14 g/mol. Its IUPAC name is 3-fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3-fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine
PubChem CID145065258
Molecular FormulaC7H7FN2
Molecular Weight138.14 g/mol
Exact Mass138.06
IUPAC Name3-fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1\C=CC(C)=C(F)\C1=N\[H]
InChIInChI=1S/C7H7FN2/c1-4-2-3-5(9)7(10)6(4)8/h2-3,9-10H,1H3/b9-5+,10-7+
InChIKeyNHSXELVJNJSVNL-FWMCCXIMSA-N
XLogP1.84
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.14
LogP ≤ 51.84
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 3-fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3-fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine (CID 145065258) is 3-fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3-fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3-fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine is [H]/N=C1\C=CC(C)=C(F)\C1=N\[H].
What is the InChIKey of 3-fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is NHSXELVJNJSVNL-FWMCCXIMSA-N. The full InChI is InChI=1S/C7H7FN2/c1-4-2-3-5(9)7(10)6(4)8/h2-3,9-10H,1H3/b9-5+,10-7+.
What are the key properties of 3-fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine?
3-fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 138.14 g/mol, XLogP of 1.84, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 145065258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).