(1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine

C8H11F2N3 — CID 145305666

IUPAC(1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine
SMILESCC1(N)/C=N\C(C)(F)/C=N\C(F)=C/1
InChIInChI=1S/C8H11F2N3/c1-7(11)3-6(9)12-5-8(2,10)13-4-7/h3-5H,11H2,1-2H3/b6-3-,12-5-,13-4-
InChIKeyROTSVQHXQLJCBT-TUITVHIRSA-N
MW187.19 g/mol
LogP1.36
Rot. Bonds

About (1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine

(1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine (PubChem CID 145305666) has the molecular formula C8H11F2N3 and a molecular weight of 187.19 g/mol. Its IUPAC name is (1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine.

Molecular Properties

Compound Name(1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine
PubChem CID145305666
Molecular FormulaC8H11F2N3
Molecular Weight187.19 g/mol
Exact Mass187.09
IUPAC Name(1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine
SMILESCC1(N)/C=N\C(C)(F)/C=N\C(F)=C/1
InChIInChI=1S/C8H11F2N3/c1-7(11)3-6(9)12-5-8(2,10)13-4-7/h3-5H,11H2,1-2H3/b6-3-,12-5-,13-4-
InChIKeyROTSVQHXQLJCBT-TUITVHIRSA-N
XLogP1.36
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-fluoro-4-[(Z)-2-fluoropropylideneamino]-1-imino-2-methylbut-3-en-2-amine
CID 142012951
(1Z,3Z,5E)-2,5-difluoro-2,7,7-trimethyl-1,4-diazocine
CID 142136518
2,5-Difluoro-2,7,7-trimethyl-1,4-diazocine
CID 148589459
4,4-Difluoro-2-methyl-1-methyliminobut-3-en-2-amine
CID 163617977

Frequently Asked Questions

What is the IUPAC name of (1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine?
The IUPAC name of (1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine (CID 145305666) is (1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine.
What is the SMILES notation for (1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine?
The canonical SMILES for (1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine is CC1(N)/C=N\C(C)(F)/C=N\C(F)=C/1.
What is the InChIKey of (1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine?
The InChIKey is ROTSVQHXQLJCBT-TUITVHIRSA-N. The full InChI is InChI=1S/C8H11F2N3/c1-7(11)3-6(9)12-5-8(2,10)13-4-7/h3-5H,11H2,1-2H3/b6-3-,12-5-,13-4-.
What are the key properties of (1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine?
(1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine has a molecular weight of 187.19 g/mol, XLogP of 1.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z,7E)-3,8-difluoro-3,6-dimethyl-1,4-diazocin-6-amine is sourced from PubChem (CID 145305666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).