4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol

C25H25F3O2 — CID 155931325

IUPAC4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol
SMILESCCc1cc(C(c2ccccc2)(c2cc(C)c(O)c(C)c2)C(F)(F)F)cc(C)c1O
InChIInChI=1S/C25H25F3O2/c1-5-18-14-21(13-17(4)23(18)30)24(25(26,27)28,19-9-7-6-8-10-19)20-11-15(2)22(29)16(3)12-20/h6-14,29-30H,5H2,1-4H3
InChIKeyIJLAVQUGLLZUNT-UHFFFAOYSA-N
MW414.47 g/mol
LogP6.48
Rot. Bonds4

About 4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol

4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol (PubChem CID 155931325) has the molecular formula C25H25F3O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol
PubChem CID155931325
Molecular FormulaC25H25F3O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol
SMILESCCc1cc(C(c2ccccc2)(c2cc(C)c(O)c(C)c2)C(F)(F)F)cc(C)c1O
InChIInChI=1S/C25H25F3O2/c1-5-18-14-21(13-17(4)23(18)30)24(25(26,27)28,19-9-7-6-8-10-19)20-11-15(2)22(29)16(3)12-20/h6-14,29-30H,5H2,1-4H3
InChIKeyIJLAVQUGLLZUNT-UHFFFAOYSA-N
XLogP6.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-hydroxy-3,5-dimethylphenyl)-1-phenylethyl]phenol
CID 20520008
2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol
CID 141280723
4-[2-(3,5-diethyl-4-hydroxyphenyl)propan-2-yl]-2,6-diethylphenol;4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol
CID 67945373
4-(1-diphenylphosphoryl-2,2,2-trifluoro-1-phenylethyl)-2,6-dimethylphenol
CID 177441543
4-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenol
CID 145189895
2-ethyl-6-methylbenzene-1,4-diol
CID 11686935
1-tert-butyl-4-[1-(4-tert-butylphenyl)-2,2,2-trifluoro-1-phenylethyl]benzene
CID 20557378
2-(1,2-13C2)ethyl-4,6-dimethylphenol
CID 102175536
[2,6-dimethyl-4-[2,2,2-trifluoro-1-[4-(4-fluorophenyl)sulfonyloxy-3,5-dimethylphenyl]-1-phenylethyl]phenyl] 4-fluorobenzenesulfonate
CID 161011073
5-(2-methylphenyl)-2-[2,2,2-trifluoro-1-[2-hydroxy-4-(2-methylphenyl)phenyl]-1-phenylethyl]phenol
CID 139903529
4-[3,5-bis(4-hydroxy-3,5-dimethylphenyl)-3-phenylpentyl]-2,6-dimethylphenol
CID 58676222
2-benzyl-3,4-diethyl-6-methylphenol
CID 71428370

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol?
The IUPAC name of 4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol (CID 155931325) is 4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol is CCc1cc(C(c2ccccc2)(c2cc(C)c(O)c(C)c2)C(F)(F)F)cc(C)c1O.
What is the InChIKey of 4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol?
The InChIKey is IJLAVQUGLLZUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O2/c1-5-18-14-21(13-17(4)23(18)30)24(25(26,27)28,19-9-7-6-8-10-19)20-11-15(2)22(29)16(3)12-20/h6-14,29-30H,5H2,1-4H3.
What are the key properties of 4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol?
4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol has a molecular weight of 414.47 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-ethyl-4-hydroxy-5-methylphenyl)-2,2,2-trifluoro-1-phenylethyl]-2,6-dimethylphenol is sourced from PubChem (CID 155931325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).