2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C21H24F3N3O — CID 25033003

IUPAC2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3cccc(C(F)(F)F)c3n2)c1
InChIInChI=1S/C21H24F3N3O/c1-19(2,3)12-20(4,5)13-9-10-17(28)16(11-13)27-25-15-8-6-7-14(18(15)26-27)21(22,23)24/h6-11,28H,12H2,1-5H3
InChIKeyADQHLMWHRJAKOB-UHFFFAOYSA-N
MW391.44 g/mol
LogP5.86
Rot. Bonds3

About 2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 25033003) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID25033003
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3cccc(C(F)(F)F)c3n2)c1
InChIInChI=1S/C21H24F3N3O/c1-19(2,3)12-20(4,5)13-9-10-17(28)16(11-13)27-25-15-8-6-7-14(18(15)26-27)21(22,23)24/h6-11,28H,12H2,1-5H3
InChIKeyADQHLMWHRJAKOB-UHFFFAOYSA-N
XLogP5.86
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.44
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 25033003) is 2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3cccc(C(F)(F)F)c3n2)c1.
What is the InChIKey of 2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is ADQHLMWHRJAKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O/c1-19(2,3)12-20(4,5)13-9-10-17(28)16(11-13)27-25-15-8-6-7-14(18(15)26-27)21(22,23)24/h6-11,28H,12H2,1-5H3.
What are the key properties of 2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 391.44 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 25033003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).