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

C10H6ClF5N4 — CID 71363506

IUPAC3-(4-chlorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESFC(F)(F)C(F)(F)C1=NNC(c2ccc(Cl)cc2)=NN1
InChIInChI=1S/C10H6ClF5N4/c11-6-3-1-5(2-4-6)7-17-19-8(20-18-7)9(12,13)10(14,15)16/h1-4H,(H,17,18)(H,19,20)
InChIKeyHXOWMBVLJZZPBC-UHFFFAOYSA-N
MW312.63 g/mol
LogP2.71
Rot. Bonds2

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

3-(4-chlorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 71363506) has the molecular formula C10H6ClF5N4 and a molecular weight of 312.63 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID71363506
Molecular FormulaC10H6ClF5N4
Molecular Weight312.63 g/mol
Exact Mass312.02
IUPAC Name3-(4-chlorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESFC(F)(F)C(F)(F)C1=NNC(c2ccc(Cl)cc2)=NN1
InChIInChI=1S/C10H6ClF5N4/c11-6-3-1-5(2-4-6)7-17-19-8(20-18-7)9(12,13)10(14,15)16/h1-4H,(H,17,18)(H,19,20)
InChIKeyHXOWMBVLJZZPBC-UHFFFAOYSA-N
XLogP2.71
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.63
LogP ≤ 52.71
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-(1,1,2,2,2-pentafluoroethyl)-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3-(4-chlorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,4-dihydro-1,2,4,5-tetrazine (CID 71363506) is 3-(4-chlorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3-(4-chlorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3-(4-chlorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,4-dihydro-1,2,4,5-tetrazine is FC(F)(F)C(F)(F)C1=NNC(c2ccc(Cl)cc2)=NN1.
What is the InChIKey of 3-(4-chlorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is HXOWMBVLJZZPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF5N4/c11-6-3-1-5(2-4-6)7-17-19-8(20-18-7)9(12,13)10(14,15)16/h1-4H,(H,17,18)(H,19,20).
What are the key properties of 3-(4-chlorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,4-dihydro-1,2,4,5-tetrazine?
3-(4-chlorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 312.63 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 71363506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).