5-(2,6-difluorophenyl)-2-methanidyl-2H-tetrazol-2-ium

C8H6F2N4 — CID 59526709

IUPAC5-(2,6-difluorophenyl)-2-methanidyl-2H-tetrazol-2-ium
SMILES[CH2-][NH+]1N=NC(c2c(F)cccc2F)=N1
InChIInChI=1S/C8H6F2N4/c1-14-12-8(11-13-14)7-5(9)3-2-4-6(7)10/h2-4,14H,1H2
InChIKeyOHKODDVBKLZDPE-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.68
Rot. Bonds1

About 5-(2,6-difluorophenyl)-2-methanidyl-2H-tetrazol-2-ium

5-(2,6-difluorophenyl)-2-methanidyl-2H-tetrazol-2-ium (PubChem CID 59526709) has the molecular formula C8H6F2N4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-2-methanidyl-2H-tetrazol-2-ium.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-2-methanidyl-2H-tetrazol-2-ium
PubChem CID59526709
Molecular FormulaC8H6F2N4
Molecular Weight196.16 g/mol
Exact Mass196.06
IUPAC Name5-(2,6-difluorophenyl)-2-methanidyl-2H-tetrazol-2-ium
SMILES[CH2-][NH+]1N=NC(c2c(F)cccc2F)=N1
InChIInChI=1S/C8H6F2N4/c1-14-12-8(11-13-14)7-5(9)3-2-4-6(7)10/h2-4,14H,1H2
InChIKeyOHKODDVBKLZDPE-UHFFFAOYSA-N
XLogP0.68
TPSA41.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-2-methanidyl-2H-tetrazol-2-ium?
The IUPAC name of 5-(2,6-difluorophenyl)-2-methanidyl-2H-tetrazol-2-ium (CID 59526709) is 5-(2,6-difluorophenyl)-2-methanidyl-2H-tetrazol-2-ium.
What is the SMILES notation for 5-(2,6-difluorophenyl)-2-methanidyl-2H-tetrazol-2-ium?
The canonical SMILES for 5-(2,6-difluorophenyl)-2-methanidyl-2H-tetrazol-2-ium is [CH2-][NH+]1N=NC(c2c(F)cccc2F)=N1.
What is the InChIKey of 5-(2,6-difluorophenyl)-2-methanidyl-2H-tetrazol-2-ium?
The InChIKey is OHKODDVBKLZDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N4/c1-14-12-8(11-13-14)7-5(9)3-2-4-6(7)10/h2-4,14H,1H2.
What are the key properties of 5-(2,6-difluorophenyl)-2-methanidyl-2H-tetrazol-2-ium?
5-(2,6-difluorophenyl)-2-methanidyl-2H-tetrazol-2-ium has a molecular weight of 196.16 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-2-methanidyl-2H-tetrazol-2-ium is sourced from PubChem (CID 59526709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).