N-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride

C8H8FN3 — CID 20811954

IUPACN-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride
SMILESC=C/C=C(\N=C\F)c1ncc[nH]1
InChIInChI=1S/C8H8FN3/c1-2-3-7(12-6-9)8-10-4-5-11-8/h2-6H,1H2,(H,10,11)/b7-3-,12-6+
InChIKeyMHCQFVOCACULSG-GAMFOOJCSA-N
MW165.17 g/mol
LogP1.93
Rot. Bonds3

About N-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride

N-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride (PubChem CID 20811954) has the molecular formula C8H8FN3 and a molecular weight of 165.17 g/mol. Its IUPAC name is N-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride.

Molecular Properties

Compound NameN-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride
PubChem CID20811954
Molecular FormulaC8H8FN3
Molecular Weight165.17 g/mol
Exact Mass165.07
IUPAC NameN-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride
SMILESC=C/C=C(\N=C\F)c1ncc[nH]1
InChIInChI=1S/C8H8FN3/c1-2-3-7(12-6-9)8-10-4-5-11-8/h2-6H,1H2,(H,10,11)/b7-3-,12-6+
InChIKeyMHCQFVOCACULSG-GAMFOOJCSA-N
XLogP1.93
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 N-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride?
The IUPAC name of N-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride (CID 20811954) is N-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride.
What is the SMILES notation for N-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride?
The canonical SMILES for N-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride is C=C/C=C(\N=C\F)c1ncc[nH]1.
What is the InChIKey of N-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride?
The InChIKey is MHCQFVOCACULSG-GAMFOOJCSA-N. The full InChI is InChI=1S/C8H8FN3/c1-2-3-7(12-6-9)8-10-4-5-11-8/h2-6H,1H2,(H,10,11)/b7-3-,12-6+.
What are the key properties of N-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride?
N-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride has a molecular weight of 165.17 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride is sourced from PubChem (CID 20811954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).