2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol

C29H40F3N3O — CID 22506032

IUPAC2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C29H40F3N3O/c1-25(2,3)16-27(7,8)19-13-20(28(9,10)17-26(4,5)6)24(36)23(15-19)35-33-21-12-11-18(29(30,31)32)14-22(21)34-35/h11-15,36H,16-17H2,1-10H3
InChIKeyYCWJIUAUMAHNDB-UHFFFAOYSA-N
MW503.65 g/mol
LogP8.57
Rot. Bonds5

About 2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol

2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 22506032) has the molecular formula C29H40F3N3O and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID22506032
Molecular FormulaC29H40F3N3O
Molecular Weight503.65 g/mol
Exact Mass503.31
IUPAC Name2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C29H40F3N3O/c1-25(2,3)16-27(7,8)19-13-20(28(9,10)17-26(4,5)6)24(36)23(15-19)35-33-21-12-11-18(29(30,31)32)14-22(21)34-35/h11-15,36H,16-17H2,1-10H3
InChIKeyYCWJIUAUMAHNDB-UHFFFAOYSA-N
XLogP8.57
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol (CID 22506032) is 2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)CC(C)(C)C)c1.
What is the InChIKey of 2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is YCWJIUAUMAHNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N3O/c1-25(2,3)16-27(7,8)19-13-20(28(9,10)17-26(4,5)6)24(36)23(15-19)35-33-21-12-11-18(29(30,31)32)14-22(21)34-35/h11-15,36H,16-17H2,1-10H3.
What are the key properties of 2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol?
2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 503.65 g/mol, XLogP of 8.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 22506032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).