4-[(1E,3E)-5,5-difluoro-4-methanimidoylpenta-1,3-dienyl]-1,4-diazepane-1-carbaldehyde

C12H17F2N3O — CID 89473328

IUPAC4-[(1E,3E)-5,5-difluoro-4-methanimidoylpenta-1,3-dienyl]-1,4-diazepane-1-carbaldehyde
SMILES[H]/N=C/C(=C\C=C\N1CCCN(C=O)CC1)C(F)F
InChIInChI=1S/C12H17F2N3O/c13-12(14)11(9-15)3-1-4-16-5-2-6-17(10-18)8-7-16/h1,3-4,9-10,12,15H,2,5-8H2/b4-1+,11-3+,15-9+
InChIKeyCOSNINQLASFAKD-RIPQAKSJSA-N
MW257.28 g/mol
LogP1.51
Rot. Bonds5

About 4-[(1E,3E)-5,5-difluoro-4-methanimidoylpenta-1,3-dienyl]-1,4-diazepane-1-carbaldehyde

4-[(1E,3E)-5,5-difluoro-4-methanimidoylpenta-1,3-dienyl]-1,4-diazepane-1-carbaldehyde (PubChem CID 89473328) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 4-[(1E,3E)-5,5-difluoro-4-methanimidoylpenta-1,3-dienyl]-1,4-diazepane-1-carbaldehyde.

Molecular Properties

Compound Name4-[(1E,3E)-5,5-difluoro-4-methanimidoylpenta-1,3-dienyl]-1,4-diazepane-1-carbaldehyde
PubChem CID89473328
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name4-[(1E,3E)-5,5-difluoro-4-methanimidoylpenta-1,3-dienyl]-1,4-diazepane-1-carbaldehyde
SMILES[H]/N=C/C(=C\C=C\N1CCCN(C=O)CC1)C(F)F
InChIInChI=1S/C12H17F2N3O/c13-12(14)11(9-15)3-1-4-16-5-2-6-17(10-18)8-7-16/h1,3-4,9-10,12,15H,2,5-8H2/b4-1+,11-3+,15-9+
InChIKeyCOSNINQLASFAKD-RIPQAKSJSA-N
XLogP1.51
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-5,5-difluoro-4-methanimidoylpenta-1,3-dienyl]-1,4-diazepane-1-carbaldehyde?
The IUPAC name of 4-[(1E,3E)-5,5-difluoro-4-methanimidoylpenta-1,3-dienyl]-1,4-diazepane-1-carbaldehyde (CID 89473328) is 4-[(1E,3E)-5,5-difluoro-4-methanimidoylpenta-1,3-dienyl]-1,4-diazepane-1-carbaldehyde.
What is the SMILES notation for 4-[(1E,3E)-5,5-difluoro-4-methanimidoylpenta-1,3-dienyl]-1,4-diazepane-1-carbaldehyde?
The canonical SMILES for 4-[(1E,3E)-5,5-difluoro-4-methanimidoylpenta-1,3-dienyl]-1,4-diazepane-1-carbaldehyde is [H]/N=C/C(=C\C=C\N1CCCN(C=O)CC1)C(F)F.
What is the InChIKey of 4-[(1E,3E)-5,5-difluoro-4-methanimidoylpenta-1,3-dienyl]-1,4-diazepane-1-carbaldehyde?
The InChIKey is COSNINQLASFAKD-RIPQAKSJSA-N. The full InChI is InChI=1S/C12H17F2N3O/c13-12(14)11(9-15)3-1-4-16-5-2-6-17(10-18)8-7-16/h1,3-4,9-10,12,15H,2,5-8H2/b4-1+,11-3+,15-9+.
What are the key properties of 4-[(1E,3E)-5,5-difluoro-4-methanimidoylpenta-1,3-dienyl]-1,4-diazepane-1-carbaldehyde?
4-[(1E,3E)-5,5-difluoro-4-methanimidoylpenta-1,3-dienyl]-1,4-diazepane-1-carbaldehyde has a molecular weight of 257.28 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-5,5-difluoro-4-methanimidoylpenta-1,3-dienyl]-1,4-diazepane-1-carbaldehyde is sourced from PubChem (CID 89473328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).