5-[(2-chloro-6-fluorophenyl)methyl]-2-methanidyl-2H-tetrazol-2-ium

C9H8ClFN4 — CID 59526726

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-2-methanidyl-2H-tetrazol-2-ium
SMILES[CH2-][NH+]1N=NC(Cc2c(F)cccc2Cl)=N1
InChIInChI=1S/C9H8ClFN4/c1-15-13-9(12-14-15)5-6-7(10)3-2-4-8(6)11/h2-4,15H,1,5H2
InChIKeyOZOGFQDNNQAHNQ-UHFFFAOYSA-N
MW226.64 g/mol
LogP1.39
Rot. Bonds2

About 5-[(2-chloro-6-fluorophenyl)methyl]-2-methanidyl-2H-tetrazol-2-ium

5-[(2-chloro-6-fluorophenyl)methyl]-2-methanidyl-2H-tetrazol-2-ium (PubChem CID 59526726) has the molecular formula C9H8ClFN4 and a molecular weight of 226.64 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-2-methanidyl-2H-tetrazol-2-ium.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-2-methanidyl-2H-tetrazol-2-ium
PubChem CID59526726
Molecular FormulaC9H8ClFN4
Molecular Weight226.64 g/mol
Exact Mass226.04
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-2-methanidyl-2H-tetrazol-2-ium
SMILES[CH2-][NH+]1N=NC(Cc2c(F)cccc2Cl)=N1
InChIInChI=1S/C9H8ClFN4/c1-15-13-9(12-14-15)5-6-7(10)3-2-4-8(6)11/h2-4,15H,1,5H2
InChIKeyOZOGFQDNNQAHNQ-UHFFFAOYSA-N
XLogP1.39
TPSA41.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.64
LogP ≤ 51.39
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-chloro-6-fluorophenyl)methyl]-2-methanidyl-2H-tetrazol-2-ium?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-2-methanidyl-2H-tetrazol-2-ium (CID 59526726) is 5-[(2-chloro-6-fluorophenyl)methyl]-2-methanidyl-2H-tetrazol-2-ium.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-2-methanidyl-2H-tetrazol-2-ium?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-2-methanidyl-2H-tetrazol-2-ium is [CH2-][NH+]1N=NC(Cc2c(F)cccc2Cl)=N1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-2-methanidyl-2H-tetrazol-2-ium?
The InChIKey is OZOGFQDNNQAHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4/c1-15-13-9(12-14-15)5-6-7(10)3-2-4-8(6)11/h2-4,15H,1,5H2.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-2-methanidyl-2H-tetrazol-2-ium?
5-[(2-chloro-6-fluorophenyl)methyl]-2-methanidyl-2H-tetrazol-2-ium has a molecular weight of 226.64 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-2-methanidyl-2H-tetrazol-2-ium is sourced from PubChem (CID 59526726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).