2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol

C21H18FN3O — CID 22664372

IUPAC2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol
SMILESCC(C)(c1ccccc1)c1cccc(-n2nc3ccc(F)cc3n2)c1O
InChIInChI=1S/C21H18FN3O/c1-21(2,14-7-4-3-5-8-14)16-9-6-10-19(20(16)26)25-23-17-12-11-15(22)13-18(17)24-25/h3-13,26H,1-2H3
InChIKeyIMKJSCDCUXSOSQ-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.59
Rot. Bonds3

About 2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol

2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol (PubChem CID 22664372) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol
PubChem CID22664372
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol
SMILESCC(C)(c1ccccc1)c1cccc(-n2nc3ccc(F)cc3n2)c1O
InChIInChI=1S/C21H18FN3O/c1-21(2,14-7-4-3-5-8-14)16-9-6-10-19(20(16)26)25-23-17-12-11-15(22)13-18(17)24-25/h3-13,26H,1-2H3
InChIKeyIMKJSCDCUXSOSQ-UHFFFAOYSA-N
XLogP4.59
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.59
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)-6-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol (CID 22664372) is 2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol is CC(C)(c1ccccc1)c1cccc(-n2nc3ccc(F)cc3n2)c1O.
What is the InChIKey of 2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol?
The InChIKey is IMKJSCDCUXSOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-21(2,14-7-4-3-5-8-14)16-9-6-10-19(20(16)26)25-23-17-12-11-15(22)13-18(17)24-25/h3-13,26H,1-2H3.
What are the key properties of 2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol?
2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol has a molecular weight of 347.39 g/mol, XLogP of 4.59, 3 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)-6-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 22664372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).