4-bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole

C21H23BrFN3O — CID 67606049

IUPAC4-bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(OC(c3ccc(F)cc3)C3CC3)ccc21
InChIInChI=1S/C21H23BrFN3O/c1-21(2,3)12-26-16-10-11-17(18(22)19(16)24-25-26)27-20(13-4-5-13)14-6-8-15(23)9-7-14/h6-11,13,20H,4-5,12H2,1-3H3
InChIKeyAYXNTJRTZYCYBP-UHFFFAOYSA-N
MW432.34 g/mol
LogP5.91
Rot. Bonds5

About 4-bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole

4-bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole (PubChem CID 67606049) has the molecular formula C21H23BrFN3O and a molecular weight of 432.34 g/mol. Its IUPAC name is 4-bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole.

Molecular Properties

Compound Name4-bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole
PubChem CID67606049
Molecular FormulaC21H23BrFN3O
Molecular Weight432.34 g/mol
Exact Mass431.10
IUPAC Name4-bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(OC(c3ccc(F)cc3)C3CC3)ccc21
InChIInChI=1S/C21H23BrFN3O/c1-21(2,3)12-26-16-10-11-17(18(22)19(16)24-25-26)27-20(13-4-5-13)14-6-8-15(23)9-7-14/h6-11,13,20H,4-5,12H2,1-3H3
InChIKeyAYXNTJRTZYCYBP-UHFFFAOYSA-N
XLogP5.91
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.34
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole?
The IUPAC name of 4-bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole (CID 67606049) is 4-bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole.
What is the SMILES notation for 4-bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole?
The canonical SMILES for 4-bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole is CC(C)(C)Cn1nnc2c(Br)c(OC(c3ccc(F)cc3)C3CC3)ccc21.
What is the InChIKey of 4-bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole?
The InChIKey is AYXNTJRTZYCYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O/c1-21(2,3)12-26-16-10-11-17(18(22)19(16)24-25-26)27-20(13-4-5-13)14-6-8-15(23)9-7-14/h6-11,13,20H,4-5,12H2,1-3H3.
What are the key properties of 4-bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole?
4-bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole has a molecular weight of 432.34 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[cyclopropyl-(4-fluorophenyl)methoxy]-1-(2,2-dimethylpropyl)benzotriazole is sourced from PubChem (CID 67606049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).