(1E,6Z)-2,8-difluoro-2,5,5-trimethyl-1,4-diazocine

C9H12F2N2 — CID 142135017

IUPAC(1E,6Z)-2,8-difluoro-2,5,5-trimethyl-1,4-diazocine
SMILESCC1(C)/C=C\C(F)=N/C(C)(F)/C=N\1
InChIInChI=1S/C9H12F2N2/c1-8(2)5-4-7(10)13-9(3,11)6-12-8/h4-6H,1-3H3/b5-4-,12-6-,13-7+
InChIKeyRUCVZTPWMQPUEX-JNFBNIGYSA-N
MW186.20 g/mol
LogP2.46
Rot. Bonds

About (1E,6Z)-2,8-difluoro-2,5,5-trimethyl-1,4-diazocine

(1E,6Z)-2,8-difluoro-2,5,5-trimethyl-1,4-diazocine (PubChem CID 142135017) has the molecular formula C9H12F2N2 and a molecular weight of 186.20 g/mol. Its IUPAC name is (1E,6Z)-2,8-difluoro-2,5,5-trimethyl-1,4-diazocine.

Molecular Properties

Compound Name(1E,6Z)-2,8-difluoro-2,5,5-trimethyl-1,4-diazocine
PubChem CID142135017
Molecular FormulaC9H12F2N2
Molecular Weight186.20 g/mol
Exact Mass186.10
IUPAC Name(1E,6Z)-2,8-difluoro-2,5,5-trimethyl-1,4-diazocine
SMILESCC1(C)/C=C\C(F)=N/C(C)(F)/C=N\1
InChIInChI=1S/C9H12F2N2/c1-8(2)5-4-7(10)13-9(3,11)6-12-8/h4-6H,1-3H3/b5-4-,12-6-,13-7+
InChIKeyRUCVZTPWMQPUEX-JNFBNIGYSA-N
XLogP2.46
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 ≤ 52.46
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 (1E,6Z)-2,8-difluoro-2,5,5-trimethyl-1,4-diazocine?
The IUPAC name of (1E,6Z)-2,8-difluoro-2,5,5-trimethyl-1,4-diazocine (CID 142135017) is (1E,6Z)-2,8-difluoro-2,5,5-trimethyl-1,4-diazocine.
What is the SMILES notation for (1E,6Z)-2,8-difluoro-2,5,5-trimethyl-1,4-diazocine?
The canonical SMILES for (1E,6Z)-2,8-difluoro-2,5,5-trimethyl-1,4-diazocine is CC1(C)/C=C\C(F)=N/C(C)(F)/C=N\1.
What is the InChIKey of (1E,6Z)-2,8-difluoro-2,5,5-trimethyl-1,4-diazocine?
The InChIKey is RUCVZTPWMQPUEX-JNFBNIGYSA-N. The full InChI is InChI=1S/C9H12F2N2/c1-8(2)5-4-7(10)13-9(3,11)6-12-8/h4-6H,1-3H3/b5-4-,12-6-,13-7+.
What are the key properties of (1E,6Z)-2,8-difluoro-2,5,5-trimethyl-1,4-diazocine?
(1E,6Z)-2,8-difluoro-2,5,5-trimethyl-1,4-diazocine has a molecular weight of 186.20 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6Z)-2,8-difluoro-2,5,5-trimethyl-1,4-diazocine is sourced from PubChem (CID 142135017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).