2-tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-methoxyphenol

C17H18FN3O2 — CID 139811166

IUPAC2-tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-methoxyphenol
SMILESCOc1cc(-n2nc3ccc(F)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H18FN3O2/c1-17(2,3)12-8-11(23-4)9-15(16(12)22)21-19-13-6-5-10(18)7-14(13)20-21/h5-9,22H,1-4H3
InChIKeyJEPPLAYHLTZDDC-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.57
Rot. Bonds2

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

2-tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-methoxyphenol (PubChem CID 139811166) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-methoxyphenol.

Molecular Properties

Compound Name2-tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-methoxyphenol
PubChem CID139811166
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name2-tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-methoxyphenol
SMILESCOc1cc(-n2nc3ccc(F)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H18FN3O2/c1-17(2,3)12-8-11(23-4)9-15(16(12)22)21-19-13-6-5-10(18)7-14(13)20-21/h5-9,22H,1-4H3
InChIKeyJEPPLAYHLTZDDC-UHFFFAOYSA-N
XLogP3.57
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Propenoic acid, 2-methyl-, 3-[3-(5-chloro-2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxyphen
CID 18680650
2-(2'-Hydroxy-5'-methylphenyl)-5-methoxybenztriazole
CID 15538117
2-[2-Methoxy-5-(1,1,3,3-tetramethylbutyl)phenyl]-2H-benzotriazole
CID 91739821
2-(5-Methoxybenzotriazol-2-yl)-5-(trifluoromethyl)phenol
CID 18672844
2-(5-Fluorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 20588198
2-Tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-(3-hydroxypropyl)phenol
CID 22034020
2-(5-Fluorobenzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
CID 22034028
2,4-Ditert-butyl-6-(5-fluorobenzotriazol-2-yl)phenol
CID 22034036
4'-Methoxy-5-(1,1,3,3-tetramethyl-butyl)-3-(5trifluromethyl-benzotriazol-2-yl)-biphenyl-2-ol
CID 22664352
5-Trifluoromethyl-2-[2-hydroxy-3-(4-methoxy-alpha-cumyl)-5-tert-butylphenyl]-2H-benzotriazole
CID 22664370
2-(5-Fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol
CID 22664372
2-(3-Methoxyphenyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 22664378

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-methoxyphenol?
The IUPAC name of 2-tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-methoxyphenol (CID 139811166) is 2-tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-methoxyphenol.
What is the SMILES notation for 2-tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-methoxyphenol?
The canonical SMILES for 2-tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-methoxyphenol is COc1cc(-n2nc3ccc(F)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-methoxyphenol?
The InChIKey is JEPPLAYHLTZDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-17(2,3)12-8-11(23-4)9-15(16(12)22)21-19-13-6-5-10(18)7-14(13)20-21/h5-9,22H,1-4H3.
What are the key properties of 2-tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-methoxyphenol?
2-tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-methoxyphenol has a molecular weight of 315.35 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(5-fluorobenzotriazol-2-yl)-4-methoxyphenol is sourced from PubChem (CID 139811166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).