4-bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole

C16H15BrF2N4O — CID 50997064

IUPAC4-bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(Oc3ncc(F)cc3F)ccc21
InChIInChI=1S/C16H15BrF2N4O/c1-16(2,3)8-23-11-4-5-12(13(17)14(11)21-22-23)24-15-10(19)6-9(18)7-20-15/h4-7H,8H2,1-3H3
InChIKeyBNWOSLBHQYAWOD-UHFFFAOYSA-N
MW397.22 g/mol
LogP4.71
Rot. Bonds3

About 4-bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole

4-bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole (PubChem CID 50997064) has the molecular formula C16H15BrF2N4O and a molecular weight of 397.22 g/mol. Its IUPAC name is 4-bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole.

Molecular Properties

Compound Name4-bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole
PubChem CID50997064
Molecular FormulaC16H15BrF2N4O
Molecular Weight397.22 g/mol
Exact Mass396.04
IUPAC Name4-bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(Oc3ncc(F)cc3F)ccc21
InChIInChI=1S/C16H15BrF2N4O/c1-16(2,3)8-23-11-4-5-12(13(17)14(11)21-22-23)24-15-10(19)6-9(18)7-20-15/h4-7H,8H2,1-3H3
InChIKeyBNWOSLBHQYAWOD-UHFFFAOYSA-N
XLogP4.71
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole?
The IUPAC name of 4-bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole (CID 50997064) is 4-bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole.
What is the SMILES notation for 4-bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole?
The canonical SMILES for 4-bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole is CC(C)(C)Cn1nnc2c(Br)c(Oc3ncc(F)cc3F)ccc21.
What is the InChIKey of 4-bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole?
The InChIKey is BNWOSLBHQYAWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2N4O/c1-16(2,3)8-23-11-4-5-12(13(17)14(11)21-22-23)24-15-10(19)6-9(18)7-20-15/h4-7H,8H2,1-3H3.
What are the key properties of 4-bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole?
4-bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole has a molecular weight of 397.22 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3,5-difluoro-2-pyridinyl)oxy]-1-(2,2-dimethylpropyl)benzotriazole is sourced from PubChem (CID 50997064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).