6-fluoro-3,4-diiminocyclohexa-1,5-dien-1-amine

C6H6FN3 — CID 177041025

IUPAC6-fluoro-3,4-diiminocyclohexa-1,5-dien-1-amine
SMILES[H]/N=C1\C=C(N)C(F)=C\C1=N/[H]
InChIInChI=1S/C6H6FN3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H,8H2/b9-5+,10-6+
InChIKeyDJGDCDGPTFTXHE-NXZHAISVSA-N
MW139.13 g/mol
LogP0.74
Rot. Bonds

About 6-fluoro-3,4-diiminocyclohexa-1,5-dien-1-amine

6-fluoro-3,4-diiminocyclohexa-1,5-dien-1-amine (PubChem CID 177041025) has the molecular formula C6H6FN3 and a molecular weight of 139.13 g/mol. Its IUPAC name is 6-fluoro-3,4-diiminocyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name6-fluoro-3,4-diiminocyclohexa-1,5-dien-1-amine
PubChem CID177041025
Molecular FormulaC6H6FN3
Molecular Weight139.13 g/mol
Exact Mass139.05
IUPAC Name6-fluoro-3,4-diiminocyclohexa-1,5-dien-1-amine
SMILES[H]/N=C1\C=C(N)C(F)=C\C1=N/[H]
InChIInChI=1S/C6H6FN3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H,8H2/b9-5+,10-6+
InChIKeyDJGDCDGPTFTXHE-NXZHAISVSA-N
XLogP0.74
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.13
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 6-fluoro-3,4-diiminocyclohexa-1,5-dien-1-amine?
The IUPAC name of 6-fluoro-3,4-diiminocyclohexa-1,5-dien-1-amine (CID 177041025) is 6-fluoro-3,4-diiminocyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 6-fluoro-3,4-diiminocyclohexa-1,5-dien-1-amine?
The canonical SMILES for 6-fluoro-3,4-diiminocyclohexa-1,5-dien-1-amine is [H]/N=C1\C=C(N)C(F)=C\C1=N/[H].
What is the InChIKey of 6-fluoro-3,4-diiminocyclohexa-1,5-dien-1-amine?
The InChIKey is DJGDCDGPTFTXHE-NXZHAISVSA-N. The full InChI is InChI=1S/C6H6FN3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H,8H2/b9-5+,10-6+.
What are the key properties of 6-fluoro-3,4-diiminocyclohexa-1,5-dien-1-amine?
6-fluoro-3,4-diiminocyclohexa-1,5-dien-1-amine has a molecular weight of 139.13 g/mol, XLogP of 0.74, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,4-diiminocyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 177041025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).