4-fluoro-1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine

C10H13FN2 — CID 170254474

IUPAC4-fluoro-1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1\C(C)=CC(F)=C(C)\C1=N/C
InChIInChI=1S/C10H13FN2/c1-6-5-8(11)7(2)10(13-4)9(6)12-3/h5H,1-4H3/b12-9+,13-10+
InChIKeyRVAOICJVBNHQHM-JOWSBRCASA-N
MW180.23 g/mol
LogP2.33
Rot. Bonds

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

4-fluoro-1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 170254474) has the molecular formula C10H13FN2 and a molecular weight of 180.23 g/mol. Its IUPAC name is 4-fluoro-1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name4-fluoro-1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine
PubChem CID170254474
Molecular FormulaC10H13FN2
Molecular Weight180.23 g/mol
Exact Mass180.11
IUPAC Name4-fluoro-1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1\C(C)=CC(F)=C(C)\C1=N/C
InChIInChI=1S/C10H13FN2/c1-6-5-8(11)7(2)10(13-4)9(6)12-3/h5H,1-4H3/b12-9+,13-10+
InChIKeyRVAOICJVBNHQHM-JOWSBRCASA-N
XLogP2.33
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
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-1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 4-fluoro-1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine (CID 170254474) is 4-fluoro-1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 4-fluoro-1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 4-fluoro-1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine is C/N=C1\C(C)=CC(F)=C(C)\C1=N/C.
What is the InChIKey of 4-fluoro-1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is RVAOICJVBNHQHM-JOWSBRCASA-N. The full InChI is InChI=1S/C10H13FN2/c1-6-5-8(11)7(2)10(13-4)9(6)12-3/h5H,1-4H3/b12-9+,13-10+.
What are the key properties of 4-fluoro-1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine?
4-fluoro-1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 180.23 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N,2-N,3,6-tetramethylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 170254474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).