2,4-ditert-butyl-6-(4,5,7-trifluoro-6-methylbenzotriazol-2-yl)phenol

C21H24F3N3O — CID 87259729

IUPAC2,4-ditert-butyl-6-(4,5,7-trifluoro-6-methylbenzotriazol-2-yl)phenol
SMILESCc1c(F)c(F)c2nn(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc2c1F
InChIInChI=1S/C21H24F3N3O/c1-10-14(22)16(24)18-17(15(10)23)25-27(26-18)13-9-11(20(2,3)4)8-12(19(13)28)21(5,6)7/h8-9,28H,1-7H3
InChIKeyOCKVHKIOSNYKAG-UHFFFAOYSA-N
MW391.44 g/mol
LogP5.45
Rot. Bonds1

About 2,4-ditert-butyl-6-(4,5,7-trifluoro-6-methylbenzotriazol-2-yl)phenol

2,4-ditert-butyl-6-(4,5,7-trifluoro-6-methylbenzotriazol-2-yl)phenol (PubChem CID 87259729) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(4,5,7-trifluoro-6-methylbenzotriazol-2-yl)phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(4,5,7-trifluoro-6-methylbenzotriazol-2-yl)phenol
PubChem CID87259729
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name2,4-ditert-butyl-6-(4,5,7-trifluoro-6-methylbenzotriazol-2-yl)phenol
SMILESCc1c(F)c(F)c2nn(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc2c1F
InChIInChI=1S/C21H24F3N3O/c1-10-14(22)16(24)18-17(15(10)23)25-27(26-18)13-9-11(20(2,3)4)8-12(19(13)28)21(5,6)7/h8-9,28H,1-7H3
InChIKeyOCKVHKIOSNYKAG-UHFFFAOYSA-N
XLogP5.45
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.44
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(4,5,7-trifluoro-6-methylbenzotriazol-2-yl)phenol?
The IUPAC name of 2,4-ditert-butyl-6-(4,5,7-trifluoro-6-methylbenzotriazol-2-yl)phenol (CID 87259729) is 2,4-ditert-butyl-6-(4,5,7-trifluoro-6-methylbenzotriazol-2-yl)phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-(4,5,7-trifluoro-6-methylbenzotriazol-2-yl)phenol?
The canonical SMILES for 2,4-ditert-butyl-6-(4,5,7-trifluoro-6-methylbenzotriazol-2-yl)phenol is Cc1c(F)c(F)c2nn(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc2c1F.
What is the InChIKey of 2,4-ditert-butyl-6-(4,5,7-trifluoro-6-methylbenzotriazol-2-yl)phenol?
The InChIKey is OCKVHKIOSNYKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O/c1-10-14(22)16(24)18-17(15(10)23)25-27(26-18)13-9-11(20(2,3)4)8-12(19(13)28)21(5,6)7/h8-9,28H,1-7H3.
What are the key properties of 2,4-ditert-butyl-6-(4,5,7-trifluoro-6-methylbenzotriazol-2-yl)phenol?
2,4-ditert-butyl-6-(4,5,7-trifluoro-6-methylbenzotriazol-2-yl)phenol has a molecular weight of 391.44 g/mol, XLogP of 5.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(4,5,7-trifluoro-6-methylbenzotriazol-2-yl)phenol is sourced from PubChem (CID 87259729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).