2,5-difluoro-2,7,7-trimethyl-1,4-diazocine

C9H12F2N2 — CID 148589459

IUPAC2,5-difluoro-2,7,7-trimethyl-1,4-diazocine
SMILESCC1(C)C=NC(C)(F)C=NC(F)=C1
InChIInChI=1S/C9H12F2N2/c1-8(2)4-7(10)12-6-9(3,11)13-5-8/h4-6H,1-3H3
InChIKeyNAIQNRBYCUMUCE-UHFFFAOYSA-N
MW186.20 g/mol
LogP2.66
Rot. Bonds

About 2,5-difluoro-2,7,7-trimethyl-1,4-diazocine

2,5-difluoro-2,7,7-trimethyl-1,4-diazocine (PubChem CID 148589459) has the molecular formula C9H12F2N2 and a molecular weight of 186.20 g/mol. Its IUPAC name is 2,5-difluoro-2,7,7-trimethyl-1,4-diazocine.

Molecular Properties

Compound Name2,5-difluoro-2,7,7-trimethyl-1,4-diazocine
PubChem CID148589459
Molecular FormulaC9H12F2N2
Molecular Weight186.20 g/mol
Exact Mass186.10
IUPAC Name2,5-difluoro-2,7,7-trimethyl-1,4-diazocine
SMILESCC1(C)C=NC(C)(F)C=NC(F)=C1
InChIInChI=1S/C9H12F2N2/c1-8(2)4-7(10)12-6-9(3,11)13-5-8/h4-6H,1-3H3
InChIKeyNAIQNRBYCUMUCE-UHFFFAOYSA-N
XLogP2.66
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-2,7,7-trimethyl-1,4-diazocine?
The IUPAC name of 2,5-difluoro-2,7,7-trimethyl-1,4-diazocine (CID 148589459) is 2,5-difluoro-2,7,7-trimethyl-1,4-diazocine.
What is the SMILES notation for 2,5-difluoro-2,7,7-trimethyl-1,4-diazocine?
The canonical SMILES for 2,5-difluoro-2,7,7-trimethyl-1,4-diazocine is CC1(C)C=NC(C)(F)C=NC(F)=C1.
What is the InChIKey of 2,5-difluoro-2,7,7-trimethyl-1,4-diazocine?
The InChIKey is NAIQNRBYCUMUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2/c1-8(2)4-7(10)12-6-9(3,11)13-5-8/h4-6H,1-3H3.
What are the key properties of 2,5-difluoro-2,7,7-trimethyl-1,4-diazocine?
2,5-difluoro-2,7,7-trimethyl-1,4-diazocine has a molecular weight of 186.20 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-2,7,7-trimethyl-1,4-diazocine is sourced from PubChem (CID 148589459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).