4-(6-fluorohept-1-ynyl)-3-prop-2-enoxypyridazine

C14H17FN2O — CID 67645262

IUPAC4-(6-fluorohept-1-ynyl)-3-prop-2-enoxypyridazine
SMILESC=CCOc1nnccc1C#CCCCC(C)F
InChIInChI=1S/C14H17FN2O/c1-3-11-18-14-13(9-10-16-17-14)8-6-4-5-7-12(2)15/h3,9-10,12H,1,4-5,7,11H2,2H3
InChIKeyFPELGGDECKSRES-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.92
Rot. Bonds6

About 4-(6-fluorohept-1-ynyl)-3-prop-2-enoxypyridazine

4-(6-fluorohept-1-ynyl)-3-prop-2-enoxypyridazine (PubChem CID 67645262) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-(6-fluorohept-1-ynyl)-3-prop-2-enoxypyridazine.

Molecular Properties

Compound Name4-(6-fluorohept-1-ynyl)-3-prop-2-enoxypyridazine
PubChem CID67645262
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name4-(6-fluorohept-1-ynyl)-3-prop-2-enoxypyridazine
SMILESC=CCOc1nnccc1C#CCCCC(C)F
InChIInChI=1S/C14H17FN2O/c1-3-11-18-14-13(9-10-16-17-14)8-6-4-5-7-12(2)15/h3,9-10,12H,1,4-5,7,11H2,2H3
InChIKeyFPELGGDECKSRES-UHFFFAOYSA-N
XLogP2.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluorohept-1-ynyl)-3-prop-2-enoxypyridazine?
The IUPAC name of 4-(6-fluorohept-1-ynyl)-3-prop-2-enoxypyridazine (CID 67645262) is 4-(6-fluorohept-1-ynyl)-3-prop-2-enoxypyridazine.
What is the SMILES notation for 4-(6-fluorohept-1-ynyl)-3-prop-2-enoxypyridazine?
The canonical SMILES for 4-(6-fluorohept-1-ynyl)-3-prop-2-enoxypyridazine is C=CCOc1nnccc1C#CCCCC(C)F.
What is the InChIKey of 4-(6-fluorohept-1-ynyl)-3-prop-2-enoxypyridazine?
The InChIKey is FPELGGDECKSRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-3-11-18-14-13(9-10-16-17-14)8-6-4-5-7-12(2)15/h3,9-10,12H,1,4-5,7,11H2,2H3.
What are the key properties of 4-(6-fluorohept-1-ynyl)-3-prop-2-enoxypyridazine?
4-(6-fluorohept-1-ynyl)-3-prop-2-enoxypyridazine has a molecular weight of 248.30 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluorohept-1-ynyl)-3-prop-2-enoxypyridazine is sourced from PubChem (CID 67645262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).