3,6-bis(2-fluoro-6-methylphenyl)-1,2,4,5-tetrazine

C16H12F2N4 — CID 129205135

IUPAC3,6-bis(2-fluoro-6-methylphenyl)-1,2,4,5-tetrazine
SMILESCc1cccc(F)c1-c1nnc(-c2c(C)cccc2F)nn1
InChIInChI=1S/C16H12F2N4/c1-9-5-3-7-11(17)13(9)15-19-21-16(22-20-15)14-10(2)6-4-8-12(14)18/h3-8H,1-2H3
InChIKeyVGGWKNMJLJZAKY-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.50
Rot. Bonds2

About 3,6-bis(2-fluoro-6-methylphenyl)-1,2,4,5-tetrazine

3,6-bis(2-fluoro-6-methylphenyl)-1,2,4,5-tetrazine (PubChem CID 129205135) has the molecular formula C16H12F2N4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3,6-bis(2-fluoro-6-methylphenyl)-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3,6-bis(2-fluoro-6-methylphenyl)-1,2,4,5-tetrazine
PubChem CID129205135
Molecular FormulaC16H12F2N4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name3,6-bis(2-fluoro-6-methylphenyl)-1,2,4,5-tetrazine
SMILESCc1cccc(F)c1-c1nnc(-c2c(C)cccc2F)nn1
InChIInChI=1S/C16H12F2N4/c1-9-5-3-7-11(17)13(9)15-19-21-16(22-20-15)14-10(2)6-4-8-12(14)18/h3-8H,1-2H3
InChIKeyVGGWKNMJLJZAKY-UHFFFAOYSA-N
XLogP3.50
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-fluoro-6-methylphenyl)-1,2,4,5-tetrazine?
The IUPAC name of 3,6-bis(2-fluoro-6-methylphenyl)-1,2,4,5-tetrazine (CID 129205135) is 3,6-bis(2-fluoro-6-methylphenyl)-1,2,4,5-tetrazine.
What is the SMILES notation for 3,6-bis(2-fluoro-6-methylphenyl)-1,2,4,5-tetrazine?
The canonical SMILES for 3,6-bis(2-fluoro-6-methylphenyl)-1,2,4,5-tetrazine is Cc1cccc(F)c1-c1nnc(-c2c(C)cccc2F)nn1.
What is the InChIKey of 3,6-bis(2-fluoro-6-methylphenyl)-1,2,4,5-tetrazine?
The InChIKey is VGGWKNMJLJZAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4/c1-9-5-3-7-11(17)13(9)15-19-21-16(22-20-15)14-10(2)6-4-8-12(14)18/h3-8H,1-2H3.
What are the key properties of 3,6-bis(2-fluoro-6-methylphenyl)-1,2,4,5-tetrazine?
3,6-bis(2-fluoro-6-methylphenyl)-1,2,4,5-tetrazine has a molecular weight of 298.30 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-fluoro-6-methylphenyl)-1,2,4,5-tetrazine is sourced from PubChem (CID 129205135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).