1-[(4-fluorophenyl)methyl]benzotriazole

C13H10FN3 — CID 733622

IUPAC1-[(4-fluorophenyl)methyl]benzotriazole
SMILESFc1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C13H10FN3/c14-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9H2
InChIKeyLYLXLYIBPQKLIU-UHFFFAOYSA-N
MW227.24 g/mol
LogP2.62
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]benzotriazole

1-[(4-fluorophenyl)methyl]benzotriazole (PubChem CID 733622) has the molecular formula C13H10FN3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]benzotriazole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]benzotriazole
PubChem CID733622
Molecular FormulaC13H10FN3
Molecular Weight227.24 g/mol
Exact Mass227.09
IUPAC Name1-[(4-fluorophenyl)methyl]benzotriazole
SMILESFc1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C13H10FN3/c14-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9H2
InChIKeyLYLXLYIBPQKLIU-UHFFFAOYSA-N
XLogP2.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]benzotriazole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]benzotriazole (CID 733622) is 1-[(4-fluorophenyl)methyl]benzotriazole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]benzotriazole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]benzotriazole is Fc1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]benzotriazole?
The InChIKey is LYLXLYIBPQKLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3/c14-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)15-16-17/h1-8H,9H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]benzotriazole?
1-[(4-fluorophenyl)methyl]benzotriazole has a molecular weight of 227.24 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]benzotriazole is sourced from PubChem (CID 733622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).