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

C10H9FN4O — CID 176800053

IUPAC3-[3-(2-(18F)fluoroethoxy)phenyl]-1,2,4,5-tetrazine
SMILES[18F]CCOc1cccc(-c2nncnn2)c1
InChIInChI=1S/C10H9FN4O/c11-4-5-16-9-3-1-2-8(6-9)10-14-12-7-13-15-10/h1-3,6-7H,4-5H2/i11-1
InChIKeyCPINRSYGIAAQBL-KXMUYVCJSA-N
MW219.21 g/mol
LogP1.28
Rot. Bonds4

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

3-[3-(2-(18F)fluoroethoxy)phenyl]-1,2,4,5-tetrazine (PubChem CID 176800053) has the molecular formula C10H9FN4O and a molecular weight of 219.21 g/mol. Its IUPAC name is 3-[3-(2-(18F)fluoroethoxy)phenyl]-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-[3-(2-(18F)fluoroethoxy)phenyl]-1,2,4,5-tetrazine
PubChem CID176800053
Molecular FormulaC10H9FN4O
Molecular Weight219.21 g/mol
Exact Mass219.08
IUPAC Name3-[3-(2-(18F)fluoroethoxy)phenyl]-1,2,4,5-tetrazine
SMILES[18F]CCOc1cccc(-c2nncnn2)c1
InChIInChI=1S/C10H9FN4O/c11-4-5-16-9-3-1-2-8(6-9)10-14-12-7-13-15-10/h1-3,6-7H,4-5H2/i11-1
InChIKeyCPINRSYGIAAQBL-KXMUYVCJSA-N
XLogP1.28
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(2-fluoroethoxy)phenyl]-N,N-diphenylaniline
CID 89119599
2-[3-(5,6-dimethyl-1,2,4-triazin-3-yl)phenoxy]ethanamine
CID 82478568
3-[4-(2-(18F)fluoroethoxymethyl)phenyl]-1,2,4,5-tetrazine
CID 165154581
2-[carboxymethyl-[[2-(2-fluoroethoxy)-4-(1,2,4,5-tetrazin-3-yl)phenyl]methyl]amino]acetic acid
CID 165114143
2-[3-(2-fluoroethoxy)phenyl]ethanamine
CID 80693684
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
ethane;[3-(2-fluoroethoxy)phenyl]methanol
CID 144572015
1,3,5-tris(2-fluoroethoxy)benzene
CID 22164154
2-[2-(3-methoxyphenyl)pyrimidin-5-yl]oxyethanol
CID 117230603
(1S)-1-[3-(2-fluoroethoxy)phenyl]ethanamine
CID 80698499
6-[3-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-5-yl]-1H-benzimidazole
CID 44548465
2-[2-[3-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]phenoxy]ethoxy]ethanol
CID 102155693

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-(18F)fluoroethoxy)phenyl]-1,2,4,5-tetrazine?
The IUPAC name of 3-[3-(2-(18F)fluoroethoxy)phenyl]-1,2,4,5-tetrazine (CID 176800053) is 3-[3-(2-(18F)fluoroethoxy)phenyl]-1,2,4,5-tetrazine.
What is the SMILES notation for 3-[3-(2-(18F)fluoroethoxy)phenyl]-1,2,4,5-tetrazine?
The canonical SMILES for 3-[3-(2-(18F)fluoroethoxy)phenyl]-1,2,4,5-tetrazine is [18F]CCOc1cccc(-c2nncnn2)c1.
What is the InChIKey of 3-[3-(2-(18F)fluoroethoxy)phenyl]-1,2,4,5-tetrazine?
The InChIKey is CPINRSYGIAAQBL-KXMUYVCJSA-N. The full InChI is InChI=1S/C10H9FN4O/c11-4-5-16-9-3-1-2-8(6-9)10-14-12-7-13-15-10/h1-3,6-7H,4-5H2/i11-1.
What are the key properties of 3-[3-(2-(18F)fluoroethoxy)phenyl]-1,2,4,5-tetrazine?
3-[3-(2-(18F)fluoroethoxy)phenyl]-1,2,4,5-tetrazine has a molecular weight of 219.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-(18F)fluoroethoxy)phenyl]-1,2,4,5-tetrazine is sourced from PubChem (CID 176800053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).