3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine

C11H11FN4O — CID 165154581

IUPAC3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine
SMILES[18F]CCOCc1ccc(-c2nncnn2)cc1
InChIInChI=1S/C11H11FN4O/c12-5-6-17-7-9-1-3-10(4-2-9)11-15-13-8-14-16-11/h1-4,8H,5-7H2/i12-1
InChIKeySEZMXDQBFIRSIP-DWSYCVKZSA-N
MW233.24 g/mol
LogP1.42
Rot. Bonds5

About 3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine

3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine (PubChem CID 165154581) has the molecular formula C11H11FN4O and a molecular weight of 233.24 g/mol. Its IUPAC name is 3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine
PubChem CID165154581
Molecular FormulaC11H11FN4O
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Name3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine
SMILES[18F]CCOCc1ccc(-c2nncnn2)cc1
InChIInChI=1S/C11H11FN4O/c12-5-6-17-7-9-1-3-10(4-2-9)11-15-13-8-14-16-11/h1-4,8H,5-7H2/i12-1
InChIKeySEZMXDQBFIRSIP-DWSYCVKZSA-N
XLogP1.42
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine?
The IUPAC name of 3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine (CID 165154581) is 3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine.
What is the SMILES notation for 3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine?
The canonical SMILES for 3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine is [18F]CCOCc1ccc(-c2nncnn2)cc1.
What is the InChIKey of 3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine?
The InChIKey is SEZMXDQBFIRSIP-DWSYCVKZSA-N. The full InChI is InChI=1S/C11H11FN4O/c12-5-6-17-7-9-1-3-10(4-2-9)11-15-13-8-14-16-11/h1-4,8H,5-7H2/i12-1.
What are the key properties of 3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine?
3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine has a molecular weight of 233.24 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine is sourced from PubChem (CID 165154581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).