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

C7H8F2N2 — CID 142136549

IUPAC(1Z,3Z,5E)-2,5-difluoro-7-methyl-2,7-dihydro-1,4-diazocine
SMILESCC1/C=N\C(F)/C=N\C(F)=C/1
InChIInChI=1S/C7H8F2N2/c1-5-2-6(8)11-4-7(9)10-3-5/h2-5,7H,1H3/b6-2-,10-3-,11-4-
InChIKeyQRIVJOHQSKHQLB-WBLLIKBBSA-N
MW158.15 g/mol
LogP1.88
Rot. Bonds

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

(1Z,3Z,5E)-2,5-difluoro-7-methyl-2,7-dihydro-1,4-diazocine (PubChem CID 142136549) has the molecular formula C7H8F2N2 and a molecular weight of 158.15 g/mol. Its IUPAC name is (1Z,3Z,5E)-2,5-difluoro-7-methyl-2,7-dihydro-1,4-diazocine.

Molecular Properties

Compound Name(1Z,3Z,5E)-2,5-difluoro-7-methyl-2,7-dihydro-1,4-diazocine
PubChem CID142136549
Molecular FormulaC7H8F2N2
Molecular Weight158.15 g/mol
Exact Mass158.07
IUPAC Name(1Z,3Z,5E)-2,5-difluoro-7-methyl-2,7-dihydro-1,4-diazocine
SMILESCC1/C=N\C(F)/C=N\C(F)=C/1
InChIInChI=1S/C7H8F2N2/c1-5-2-6(8)11-4-7(9)10-3-5/h2-5,7H,1H3/b6-2-,10-3-,11-4-
InChIKeyQRIVJOHQSKHQLB-WBLLIKBBSA-N
XLogP1.88
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 51.88
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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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-2,7,7-trimethyl-1,4-diazocine
CID 142136518
2,5-Difluoro-2,7,7-trimethyl-1,4-diazocine
CID 148589459
6-Fluoro-3-methyl-3,4-dihydropyridine
CID 153648267
N-[(E)-1,3-difluorobut-1-enyl]propan-1-imine
CID 173467536
2-[(Z)-1-fluoro-3-methylbut-1-enyl]imino-N-methylethanimidoyl fluoride
CID 173845740
(5Z)-7-methyl-2,7-dihydro-1,4-diazocine
CID 143425889

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,5E)-2,5-difluoro-7-methyl-2,7-dihydro-1,4-diazocine?
The IUPAC name of (1Z,3Z,5E)-2,5-difluoro-7-methyl-2,7-dihydro-1,4-diazocine (CID 142136549) is (1Z,3Z,5E)-2,5-difluoro-7-methyl-2,7-dihydro-1,4-diazocine.
What is the SMILES notation for (1Z,3Z,5E)-2,5-difluoro-7-methyl-2,7-dihydro-1,4-diazocine?
The canonical SMILES for (1Z,3Z,5E)-2,5-difluoro-7-methyl-2,7-dihydro-1,4-diazocine is CC1/C=N\C(F)/C=N\C(F)=C/1.
What is the InChIKey of (1Z,3Z,5E)-2,5-difluoro-7-methyl-2,7-dihydro-1,4-diazocine?
The InChIKey is QRIVJOHQSKHQLB-WBLLIKBBSA-N. The full InChI is InChI=1S/C7H8F2N2/c1-5-2-6(8)11-4-7(9)10-3-5/h2-5,7H,1H3/b6-2-,10-3-,11-4-.
What are the key properties of (1Z,3Z,5E)-2,5-difluoro-7-methyl-2,7-dihydro-1,4-diazocine?
(1Z,3Z,5E)-2,5-difluoro-7-methyl-2,7-dihydro-1,4-diazocine has a molecular weight of 158.15 g/mol, XLogP of 1.88, 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-7-methyl-2,7-dihydro-1,4-diazocine is sourced from PubChem (CID 142136549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).