1-[3-[(2-fluoro-6-methylphenyl)methoxy]propyl]benzotriazole

C17H18FN3O — CID 67556316

IUPAC1-[3-[(2-fluoro-6-methylphenyl)methoxy]propyl]benzotriazole
SMILESCc1cccc(F)c1COCCCn1nnc2ccccc21
InChIInChI=1S/C17H18FN3O/c1-13-6-4-7-15(18)14(13)12-22-11-5-10-21-17-9-3-2-8-16(17)19-20-21/h2-4,6-9H,5,10-12H2,1H3
InChIKeyGZXQIZSYYFMUHR-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.49
Rot. Bonds6

About 1-[3-[(2-fluoro-6-methylphenyl)methoxy]propyl]benzotriazole

1-[3-[(2-fluoro-6-methylphenyl)methoxy]propyl]benzotriazole (PubChem CID 67556316) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-[3-[(2-fluoro-6-methylphenyl)methoxy]propyl]benzotriazole.

Molecular Properties

Compound Name1-[3-[(2-fluoro-6-methylphenyl)methoxy]propyl]benzotriazole
PubChem CID67556316
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name1-[3-[(2-fluoro-6-methylphenyl)methoxy]propyl]benzotriazole
SMILESCc1cccc(F)c1COCCCn1nnc2ccccc21
InChIInChI=1S/C17H18FN3O/c1-13-6-4-7-15(18)14(13)12-22-11-5-10-21-17-9-3-2-8-16(17)19-20-21/h2-4,6-9H,5,10-12H2,1H3
InChIKeyGZXQIZSYYFMUHR-UHFFFAOYSA-N
XLogP3.49
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-[(2-fluoro-6-methylphenyl)methoxy]propyl]benzotriazole?
The IUPAC name of 1-[3-[(2-fluoro-6-methylphenyl)methoxy]propyl]benzotriazole (CID 67556316) is 1-[3-[(2-fluoro-6-methylphenyl)methoxy]propyl]benzotriazole.
What is the SMILES notation for 1-[3-[(2-fluoro-6-methylphenyl)methoxy]propyl]benzotriazole?
The canonical SMILES for 1-[3-[(2-fluoro-6-methylphenyl)methoxy]propyl]benzotriazole is Cc1cccc(F)c1COCCCn1nnc2ccccc21.
What is the InChIKey of 1-[3-[(2-fluoro-6-methylphenyl)methoxy]propyl]benzotriazole?
The InChIKey is GZXQIZSYYFMUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O/c1-13-6-4-7-15(18)14(13)12-22-11-5-10-21-17-9-3-2-8-16(17)19-20-21/h2-4,6-9H,5,10-12H2,1H3.
What are the key properties of 1-[3-[(2-fluoro-6-methylphenyl)methoxy]propyl]benzotriazole?
1-[3-[(2-fluoro-6-methylphenyl)methoxy]propyl]benzotriazole has a molecular weight of 299.35 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-fluoro-6-methylphenyl)methoxy]propyl]benzotriazole is sourced from PubChem (CID 67556316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).