1-[(2-fluorophenyl)-(2-methoxyethoxy)methyl]benzotriazole

C16H16FN3O2 — CID 177200489

IUPAC1-[(2-fluorophenyl)-(2-methoxyethoxy)methyl]benzotriazole
SMILESCOCCOC(c1ccccc1F)n1nnc2ccccc21
InChIInChI=1S/C16H16FN3O2/c1-21-10-11-22-16(12-6-2-3-7-13(12)17)20-15-9-5-4-8-14(15)18-19-20/h2-9,16H,10-11H2,1H3
InChIKeyJUUXCWKHTLWFLN-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.78
Rot. Bonds6

About 1-[(2-fluorophenyl)-(2-methoxyethoxy)methyl]benzotriazole

1-[(2-fluorophenyl)-(2-methoxyethoxy)methyl]benzotriazole (PubChem CID 177200489) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)-(2-methoxyethoxy)methyl]benzotriazole.

Molecular Properties

Compound Name1-[(2-fluorophenyl)-(2-methoxyethoxy)methyl]benzotriazole
PubChem CID177200489
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name1-[(2-fluorophenyl)-(2-methoxyethoxy)methyl]benzotriazole
SMILESCOCCOC(c1ccccc1F)n1nnc2ccccc21
InChIInChI=1S/C16H16FN3O2/c1-21-10-11-22-16(12-6-2-3-7-13(12)17)20-15-9-5-4-8-14(15)18-19-20/h2-9,16H,10-11H2,1H3
InChIKeyJUUXCWKHTLWFLN-UHFFFAOYSA-N
XLogP2.78
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)-(2-methoxyethoxy)methyl]benzotriazole?
The IUPAC name of 1-[(2-fluorophenyl)-(2-methoxyethoxy)methyl]benzotriazole (CID 177200489) is 1-[(2-fluorophenyl)-(2-methoxyethoxy)methyl]benzotriazole.
What is the SMILES notation for 1-[(2-fluorophenyl)-(2-methoxyethoxy)methyl]benzotriazole?
The canonical SMILES for 1-[(2-fluorophenyl)-(2-methoxyethoxy)methyl]benzotriazole is COCCOC(c1ccccc1F)n1nnc2ccccc21.
What is the InChIKey of 1-[(2-fluorophenyl)-(2-methoxyethoxy)methyl]benzotriazole?
The InChIKey is JUUXCWKHTLWFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c1-21-10-11-22-16(12-6-2-3-7-13(12)17)20-15-9-5-4-8-14(15)18-19-20/h2-9,16H,10-11H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)-(2-methoxyethoxy)methyl]benzotriazole?
1-[(2-fluorophenyl)-(2-methoxyethoxy)methyl]benzotriazole has a molecular weight of 301.32 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)-(2-methoxyethoxy)methyl]benzotriazole is sourced from PubChem (CID 177200489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).