2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol

C24H22F4O2 — CID 141280723

IUPAC2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol
SMILESCc1cc(C(c2cc(C)c(O)c(C)c2)(c2ccccc2F)C(F)(F)F)cc(C)c1O
InChIInChI=1S/C24H22F4O2/c1-13-9-17(10-14(2)21(13)29)23(24(26,27)28,19-7-5-6-8-20(19)25)18-11-15(3)22(30)16(4)12-18/h5-12,29-30H,1-4H3
InChIKeyIPEUABHAWXNETH-UHFFFAOYSA-N
MW418.43 g/mol
LogP6.37
Rot. Bonds3

About 2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol

2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol (PubChem CID 141280723) has the molecular formula C24H22F4O2 and a molecular weight of 418.43 g/mol. Its IUPAC name is 2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol.

Molecular Properties

Compound Name2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol
PubChem CID141280723
Molecular FormulaC24H22F4O2
Molecular Weight418.43 g/mol
Exact Mass418.16
IUPAC Name2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol
SMILESCc1cc(C(c2cc(C)c(O)c(C)c2)(c2ccccc2F)C(F)(F)F)cc(C)c1O
InChIInChI=1S/C24H22F4O2/c1-13-9-17(10-14(2)21(13)29)23(24(26,27)28,19-7-5-6-8-20(19)25)18-11-15(3)22(30)16(4)12-18/h5-12,29-30H,1-4H3
InChIKeyIPEUABHAWXNETH-UHFFFAOYSA-N
XLogP6.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 56.37
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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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol?
The IUPAC name of 2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol (CID 141280723) is 2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol.
What is the SMILES notation for 2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol?
The canonical SMILES for 2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol is Cc1cc(C(c2cc(C)c(O)c(C)c2)(c2ccccc2F)C(F)(F)F)cc(C)c1O.
What is the InChIKey of 2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol?
The InChIKey is IPEUABHAWXNETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4O2/c1-13-9-17(10-14(2)21(13)29)23(24(26,27)28,19-7-5-6-8-20(19)25)18-11-15(3)22(30)16(4)12-18/h5-12,29-30H,1-4H3.
What are the key properties of 2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol?
2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol has a molecular weight of 418.43 g/mol, XLogP of 6.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[2,2,2-trifluoro-1-(2-fluorophenyl)-1-(4-hydroxy-3,5-dimethylphenyl)ethyl]phenol is sourced from PubChem (CID 141280723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).