2-(5-fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol

C22H28FN3O — CID 22034028

IUPAC2-(5-fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1cc(-n2nc3ccc(F)cc3n2)c(O)c(C(C)(C)CC)c1
InChIInChI=1S/C22H28FN3O/c1-7-21(3,4)14-11-16(22(5,6)8-2)20(27)19(12-14)26-24-17-10-9-15(23)13-18(17)25-26/h9-13,27H,7-8H2,1-6H3
InChIKeyVKZODZGVUYRNQE-UHFFFAOYSA-N
MW369.48 g/mol
LogP5.64
Rot. Bonds5

About 2-(5-fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol

2-(5-fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol (PubChem CID 22034028) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-(5-fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol.

Molecular Properties

Compound Name2-(5-fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
PubChem CID22034028
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC Name2-(5-fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
SMILESCCC(C)(C)c1cc(-n2nc3ccc(F)cc3n2)c(O)c(C(C)(C)CC)c1
InChIInChI=1S/C22H28FN3O/c1-7-21(3,4)14-11-16(22(5,6)8-2)20(27)19(12-14)26-24-17-10-9-15(23)13-18(17)25-26/h9-13,27H,7-8H2,1-6H3
InChIKeyVKZODZGVUYRNQE-UHFFFAOYSA-N
XLogP5.64
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.48
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol?
The IUPAC name of 2-(5-fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol (CID 22034028) is 2-(5-fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol.
What is the SMILES notation for 2-(5-fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol?
The canonical SMILES for 2-(5-fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol is CCC(C)(C)c1cc(-n2nc3ccc(F)cc3n2)c(O)c(C(C)(C)CC)c1.
What is the InChIKey of 2-(5-fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol?
The InChIKey is VKZODZGVUYRNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O/c1-7-21(3,4)14-11-16(22(5,6)8-2)20(27)19(12-14)26-24-17-10-9-15(23)13-18(17)25-26/h9-13,27H,7-8H2,1-6H3.
What are the key properties of 2-(5-fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol?
2-(5-fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol has a molecular weight of 369.48 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol is sourced from PubChem (CID 22034028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).