4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole

C13H9BrFN3 — CID 155552204

IUPAC4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole
SMILESFc1ccccc1Cn1nnc2c(Br)cccc21
InChIInChI=1S/C13H9BrFN3/c14-10-5-3-7-12-13(10)16-17-18(12)8-9-4-1-2-6-11(9)15/h1-7H,8H2
InChIKeyXUMOOVKNELYZAB-UHFFFAOYSA-N
MW306.14 g/mol
LogP3.38
Rot. Bonds2

About 4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole

4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole (PubChem CID 155552204) has the molecular formula C13H9BrFN3 and a molecular weight of 306.14 g/mol. Its IUPAC name is 4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole
PubChem CID155552204
Molecular FormulaC13H9BrFN3
Molecular Weight306.14 g/mol
Exact Mass305.00
IUPAC Name4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole
SMILESFc1ccccc1Cn1nnc2c(Br)cccc21
InChIInChI=1S/C13H9BrFN3/c14-10-5-3-7-12-13(10)16-17-18(12)8-9-4-1-2-6-11(9)15/h1-7H,8H2
InChIKeyXUMOOVKNELYZAB-UHFFFAOYSA-N
XLogP3.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Benzyl-1H-benzotriazole
CID 521212
1-Phenethyl-1H-benzo[d][1,2,3]triazole
CID 733621
1-[(4-Fluorophenyl)methyl]benzotriazole
CID 733622
1-(3-Phenyl-2-propyn-1-yl)-1H-benzotriazole
CID 609250
4-bromo-1-(cyclopropylmethyl)-1H-1,2,3-benzotriazole
CID 146036861
4-bromo-1-methyl-1H-1,2,3-benzotriazole
CID 83821056
4-Bromo-1-(cyclohexylmethyl)-1H-benzo[d][1,2,3]triazole
CID 146036859
4-Bromo-1-isobutyl-1H-benzo[d][1,2,3]triazole
CID 146036860
4-Bromo-1-(cyclopentylmethyl)-1H-1,2,3-benzotriazole
CID 146036862
1-Benzyl-4-bromo-1H-benzo[d][1,2,3]triazole
CID 146036869
4-bromo-1-propyl-1H-1,2,3-benzotriazole
CID 155511507
4-Bromo-1-[(2-chloro-4-fluorophenyl)methyl]benzotriazole
CID 155519573

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole?
The IUPAC name of 4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole (CID 155552204) is 4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole.
What is the SMILES notation for 4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole?
The canonical SMILES for 4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole is Fc1ccccc1Cn1nnc2c(Br)cccc21.
What is the InChIKey of 4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole?
The InChIKey is XUMOOVKNELYZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3/c14-10-5-3-7-12-13(10)16-17-18(12)8-9-4-1-2-6-11(9)15/h1-7H,8H2.
What are the key properties of 4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole?
4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole has a molecular weight of 306.14 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2-fluorophenyl)methyl]benzotriazole is sourced from PubChem (CID 155552204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).