3,6-bis(2-chloro-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine

C14H8Cl2F2N4 — CID 129203876

IUPAC3,6-bis(2-chloro-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESFc1cccc(Cl)c1C1=NNC(c2c(F)cccc2Cl)=NN1
InChIInChI=1S/C14H8Cl2F2N4/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)
InChIKeyGUJSNUNKVHOLTF-UHFFFAOYSA-N
MW341.15 g/mol
LogP3.49
Rot. Bonds2

About 3,6-bis(2-chloro-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine

3,6-bis(2-chloro-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 129203876) has the molecular formula C14H8Cl2F2N4 and a molecular weight of 341.15 g/mol. Its IUPAC name is 3,6-bis(2-chloro-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3,6-bis(2-chloro-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID129203876
Molecular FormulaC14H8Cl2F2N4
Molecular Weight341.15 g/mol
Exact Mass340.01
IUPAC Name3,6-bis(2-chloro-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESFc1cccc(Cl)c1C1=NNC(c2c(F)cccc2Cl)=NN1
InChIInChI=1S/C14H8Cl2F2N4/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)
InChIKeyGUJSNUNKVHOLTF-UHFFFAOYSA-N
XLogP3.49
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-Bis(2-chlorophenyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 12912717
3,6-Bis(4-chlorophenyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 342053
3-(4-Chlorophenyl)-6-(heptafluoropropyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 71363505
3-(4-Chlorophenyl)-6-(pentafluoroethyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 71363506
3-[4-(4-Chlorophenyl)phenyl]-6-(2,6-difluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 9864787
3,6-Bis(2-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 12912719
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-[(2,6-difluorophenyl)methyl]guanidine
CID 20314434
3,6-Bis(2,6-difluorophenyl)-1,2-dihydro-1,2,4,5-tetrazine
CID 23362748
3-(2-Chlorophenyl)-6-(2,6-difluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 23362752
1-(2,6-Dichlorobenzylideneamino)-3-(2,6-difluorobenzyl)guanidine
CID 54115493
N'-amino-2-chloro-6-fluoro-N-methyliminobenzenecarboximidamide
CID 71095344
3-(2-Bromo-6-chlorophenyl)-6-(2-bromo-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 129203779

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-chloro-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3,6-bis(2-chloro-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine (CID 129203876) is 3,6-bis(2-chloro-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3,6-bis(2-chloro-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3,6-bis(2-chloro-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine is Fc1cccc(Cl)c1C1=NNC(c2c(F)cccc2Cl)=NN1.
What is the InChIKey of 3,6-bis(2-chloro-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is GUJSNUNKVHOLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F2N4/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 3,6-bis(2-chloro-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine?
3,6-bis(2-chloro-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 341.15 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-chloro-6-fluorophenyl)-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 129203876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).