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

C11H6ClF7N4 — CID 71363505

IUPAC3-(4-chlorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESFC(F)(F)C(F)(F)C(F)(F)C1=NNC(c2ccc(Cl)cc2)=NN1
InChIInChI=1S/C11H6ClF7N4/c12-6-3-1-5(2-4-6)7-20-22-8(23-21-7)9(13,14)10(15,16)11(17,18)19/h1-4H,(H,20,21)(H,22,23)
InChIKeyDKZZZZVGGZSJBB-UHFFFAOYSA-N
MW362.64 g/mol
LogP3.34
Rot. Bonds3

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

3-(4-chlorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 71363505) has the molecular formula C11H6ClF7N4 and a molecular weight of 362.64 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID71363505
Molecular FormulaC11H6ClF7N4
Molecular Weight362.64 g/mol
Exact Mass362.02
IUPAC Name3-(4-chlorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESFC(F)(F)C(F)(F)C(F)(F)C1=NNC(c2ccc(Cl)cc2)=NN1
InChIInChI=1S/C11H6ClF7N4/c12-6-3-1-5(2-4-6)7-20-22-8(23-21-7)9(13,14)10(15,16)11(17,18)19/h1-4H,(H,20,21)(H,22,23)
InChIKeyDKZZZZVGGZSJBB-UHFFFAOYSA-N
XLogP3.34
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.64
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3-(4-chlorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-dihydro-1,2,4,5-tetrazine (CID 71363505) is 3-(4-chlorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(4-chlorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3-(4-chlorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-dihydro-1,2,4,5-tetrazine is FC(F)(F)C(F)(F)C(F)(F)C1=NNC(c2ccc(Cl)cc2)=NN1.
What is the InChIKey of 3-(4-chlorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is DKZZZZVGGZSJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF7N4/c12-6-3-1-5(2-4-6)7-20-22-8(23-21-7)9(13,14)10(15,16)11(17,18)19/h1-4H,(H,20,21)(H,22,23).
What are the key properties of 3-(4-chlorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-dihydro-1,2,4,5-tetrazine?
3-(4-chlorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 362.64 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 71363505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).