2-but-3-ynoxy-5-fluoropyrimidine

C8H7FN2O — CID 119085089

IUPAC2-but-3-ynoxy-5-fluoropyrimidine
SMILESC#CCCOc1ncc(F)cn1
InChIInChI=1S/C8H7FN2O/c1-2-3-4-12-8-10-5-7(9)6-11-8/h1,5-6H,3-4H2
InChIKeyCLXRHLKVIUERFV-UHFFFAOYSA-N
MW166.16 g/mol
LogP1.02
Rot. Bonds3

About 2-but-3-ynoxy-5-fluoropyrimidine

2-but-3-ynoxy-5-fluoropyrimidine (PubChem CID 119085089) has the molecular formula C8H7FN2O and a molecular weight of 166.16 g/mol. Its IUPAC name is 2-but-3-ynoxy-5-fluoropyrimidine.

Molecular Properties

Compound Name2-but-3-ynoxy-5-fluoropyrimidine
PubChem CID119085089
Molecular FormulaC8H7FN2O
Molecular Weight166.16 g/mol
Exact Mass166.05
IUPAC Name2-but-3-ynoxy-5-fluoropyrimidine
SMILESC#CCCOc1ncc(F)cn1
InChIInChI=1S/C8H7FN2O/c1-2-3-4-12-8-10-5-7(9)6-11-8/h1,5-6H,3-4H2
InChIKeyCLXRHLKVIUERFV-UHFFFAOYSA-N
XLogP1.02
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.16
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynoxy-5-fluoropyrimidine?
The IUPAC name of 2-but-3-ynoxy-5-fluoropyrimidine (CID 119085089) is 2-but-3-ynoxy-5-fluoropyrimidine.
What is the SMILES notation for 2-but-3-ynoxy-5-fluoropyrimidine?
The canonical SMILES for 2-but-3-ynoxy-5-fluoropyrimidine is C#CCCOc1ncc(F)cn1.
What is the InChIKey of 2-but-3-ynoxy-5-fluoropyrimidine?
The InChIKey is CLXRHLKVIUERFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O/c1-2-3-4-12-8-10-5-7(9)6-11-8/h1,5-6H,3-4H2.
What are the key properties of 2-but-3-ynoxy-5-fluoropyrimidine?
2-but-3-ynoxy-5-fluoropyrimidine has a molecular weight of 166.16 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynoxy-5-fluoropyrimidine is sourced from PubChem (CID 119085089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).