4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol

C25H26FN3O — CID 21258670

IUPAC4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol
SMILESCC(C)(C)c1cc(-n2nc3ccc(F)cc3n2)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C25H26FN3O/c1-24(2,3)17-13-19(25(4,5)16-9-7-6-8-10-16)23(30)22(14-17)29-27-20-12-11-18(26)15-21(20)28-29/h6-15,30H,1-5H3
InChIKeyXELGIKZYCMQMSU-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.89
Rot. Bonds3

About 4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol

4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol (PubChem CID 21258670) has the molecular formula C25H26FN3O and a molecular weight of 403.50 g/mol. Its IUPAC name is 4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol
PubChem CID21258670
Molecular FormulaC25H26FN3O
Molecular Weight403.50 g/mol
Exact Mass403.21
IUPAC Name4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol
SMILESCC(C)(C)c1cc(-n2nc3ccc(F)cc3n2)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C25H26FN3O/c1-24(2,3)17-13-19(25(4,5)16-9-7-6-8-10-16)23(30)22(14-17)29-27-20-12-11-18(26)15-21(20)28-29/h6-15,30H,1-5H3
InChIKeyXELGIKZYCMQMSU-UHFFFAOYSA-N
XLogP5.89
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol (CID 21258670) is 4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol is CC(C)(C)c1cc(-n2nc3ccc(F)cc3n2)c(O)c(C(C)(C)c2ccccc2)c1.
What is the InChIKey of 4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol?
The InChIKey is XELGIKZYCMQMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O/c1-24(2,3)17-13-19(25(4,5)16-9-7-6-8-10-16)23(30)22(14-17)29-27-20-12-11-18(26)15-21(20)28-29/h6-15,30H,1-5H3.
What are the key properties of 4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol?
4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol has a molecular weight of 403.50 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 21258670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).