3-(2-bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine

C14H8Br2ClFN4 — CID 129203779

IUPAC3-(2-bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESFc1cccc(Br)c1C1=NNC(c2c(Cl)cccc2Br)=NN1
InChIInChI=1S/C14H8Br2ClFN4/c15-7-3-1-5-9(17)11(7)13-19-21-14(22-20-13)12-8(16)4-2-6-10(12)18/h1-6H,(H,19,20)(H,21,22)
InChIKeySFPJLGTVYMSUKP-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.22
Rot. Bonds2

About 3-(2-bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine

3-(2-bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 129203779) has the molecular formula C14H8Br2ClFN4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-(2-bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(2-bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID129203779
Molecular FormulaC14H8Br2ClFN4
Molecular Weight446.51 g/mol
Exact Mass443.88
IUPAC Name3-(2-bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESFc1cccc(Br)c1C1=NNC(c2c(Cl)cccc2Br)=NN1
InChIInChI=1S/C14H8Br2ClFN4/c15-7-3-1-5-9(17)11(7)13-19-21-14(22-20-13)12-8(16)4-2-6-10(12)18/h1-6H,(H,19,20)(H,21,22)
InChIKeySFPJLGTVYMSUKP-UHFFFAOYSA-N
XLogP4.22
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3-(2-bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine (CID 129203779) is 3-(2-bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(2-bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3-(2-bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine is Fc1cccc(Br)c1C1=NNC(c2c(Cl)cccc2Br)=NN1.
What is the InChIKey of 3-(2-bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is SFPJLGTVYMSUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br2ClFN4/c15-7-3-1-5-9(17)11(7)13-19-21-14(22-20-13)12-8(16)4-2-6-10(12)18/h1-6H,(H,19,20)(H,21,22).
What are the key properties of 3-(2-bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine?
3-(2-bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 446.51 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 129203779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).