2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol

C25H24F3N3O — CID 150816010

IUPAC2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol
SMILESCC(C)c1cc(-c2ccccc2-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)C)c1
InChIInChI=1S/C25H24F3N3O/c1-14(2)16-11-19(15(3)4)24(32)20(12-16)18-7-5-6-8-23(18)31-29-21-10-9-17(25(26,27)28)13-22(21)30-31/h5-15,32H,1-4H3
InChIKeyKIXBSXFRSBGJLR-UHFFFAOYSA-N
MW439.48 g/mol
LogP7.06
Rot. Bonds4

About 2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol

2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol (PubChem CID 150816010) has the molecular formula C25H24F3N3O and a molecular weight of 439.48 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol.

Molecular Properties

Compound Name2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol
PubChem CID150816010
Molecular FormulaC25H24F3N3O
Molecular Weight439.48 g/mol
Exact Mass439.19
IUPAC Name2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol
SMILESCC(C)c1cc(-c2ccccc2-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)C)c1
InChIInChI=1S/C25H24F3N3O/c1-14(2)16-11-19(15(3)4)24(32)20(12-16)18-7-5-6-8-23(18)31-29-21-10-9-17(25(26,27)28)13-22(21)30-31/h5-15,32H,1-4H3
InChIKeyKIXBSXFRSBGJLR-UHFFFAOYSA-N
XLogP7.06
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.48
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol?
The IUPAC name of 2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol (CID 150816010) is 2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol.
What is the SMILES notation for 2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol?
The canonical SMILES for 2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol is CC(C)c1cc(-c2ccccc2-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)C)c1.
What is the InChIKey of 2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol?
The InChIKey is KIXBSXFRSBGJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O/c1-14(2)16-11-19(15(3)4)24(32)20(12-16)18-7-5-6-8-23(18)31-29-21-10-9-17(25(26,27)28)13-22(21)30-31/h5-15,32H,1-4H3.
What are the key properties of 2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol?
2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol has a molecular weight of 439.48 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)-6-[2-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]phenol is sourced from PubChem (CID 150816010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).