2-(5-fluorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C20H24FN3O — CID 20588198

IUPAC2-(5-fluorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccc(F)cc3n2)c1
InChIInChI=1S/C20H24FN3O/c1-19(2,3)12-20(4,5)13-6-9-18(25)17(10-13)24-22-15-8-7-14(21)11-16(15)23-24/h6-11,25H,12H2,1-5H3
InChIKeyITFUGQPAIBMOAC-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.98
Rot. Bonds3

About 2-(5-fluorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(5-fluorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 20588198) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-(5-fluorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(5-fluorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID20588198
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name2-(5-fluorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccc(F)cc3n2)c1
InChIInChI=1S/C20H24FN3O/c1-19(2,3)12-20(4,5)13-6-9-18(25)17(10-13)24-22-15-8-7-14(21)11-16(15)23-24/h6-11,25H,12H2,1-5H3
InChIKeyITFUGQPAIBMOAC-UHFFFAOYSA-N
XLogP4.98
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.98
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-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(5-fluorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 20588198) is 2-(5-fluorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(5-fluorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(5-fluorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccc(F)cc3n2)c1.
What is the InChIKey of 2-(5-fluorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is ITFUGQPAIBMOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O/c1-19(2,3)12-20(4,5)13-6-9-18(25)17(10-13)24-22-15-8-7-14(21)11-16(15)23-24/h6-11,25H,12H2,1-5H3.
What are the key properties of 2-(5-fluorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(5-fluorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 341.43 g/mol, XLogP of 4.98, 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)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 20588198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).