(1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine

C9H12F2N2 — CID 142136518

IUPAC(1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine
SMILESCC1(C)/C=N\C(C)(F)/C=N\C(F)=C/1
InChIInChI=1S/C9H12F2N2/c1-8(2)4-7(10)12-6-9(3,11)13-5-8/h4-6H,1-3H3/b7-4-,12-6-,13-5-
InChIKeyNAIQNRBYCUMUCE-ZKOJXYGPSA-N
MW186.20 g/mol
LogP2.66
Rot. Bonds

About (1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine

(1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine (PubChem CID 142136518) has the molecular formula C9H12F2N2 and a molecular weight of 186.20 g/mol. Its IUPAC name is (1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine.

Molecular Properties

Compound Name(1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine
PubChem CID142136518
Molecular FormulaC9H12F2N2
Molecular Weight186.20 g/mol
Exact Mass186.10
IUPAC Name(1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine
SMILESCC1(C)/C=N\C(C)(F)/C=N\C(F)=C/1
InChIInChI=1S/C9H12F2N2/c1-8(2)4-7(10)12-6-9(3,11)13-5-8/h4-6H,1-3H3/b7-4-,12-6-,13-5-
InChIKeyNAIQNRBYCUMUCE-ZKOJXYGPSA-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'}

Analyze (1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine with MolForge

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Related Compounds

(N'Z,E)-4-fluoro-N'-(2-fluoropropylidene)-2,2-dimethylbut-3-ene-1,4-diimine
CID 142012950
(1Z,3Z,5E)-2,5-difluoro-7-methyl-2,7-dihydro-1,4-diazocine
CID 142136549
(1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine
CID 145305666
2,5-Difluoro-2,7,7-trimethyl-1,4-diazocine
CID 148589459
2-[(Z)-1-fluoro-3-methylbut-1-enyl]imino-N-methylethanimidoyl fluoride
CID 173845740
6,6-Dimethyl-1,4-diazacycloocta-2,4,7,8-tetraene
CID 146800823
(7Z)-6,6-dimethyl-1,4-diazacycloocta-1,2,4,7-tetraene
CID 166730217

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine?
The IUPAC name of (1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine (CID 142136518) is (1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine.
What is the SMILES notation for (1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine?
The canonical SMILES for (1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine is CC1(C)/C=N\C(C)(F)/C=N\C(F)=C/1.
What is the InChIKey of (1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine?
The InChIKey is NAIQNRBYCUMUCE-ZKOJXYGPSA-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/b7-4-,12-6-,13-5-.
What are the key properties of (1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine?
(1Z,3Z,5E)-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 (1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine is sourced from PubChem (CID 142136518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).