4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol

C23H22BrF3O2 — CID 158996885

IUPAC4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol
SMILESCc1cc(O)cc(C)c1-c1ccc(C(F)(F)F)cc1.Cc1cc(O)cc(C)c1Br
InChIInChI=1S/C15H13F3O.C8H9BrO/c1-9-7-13(19)8-10(2)14(9)11-3-5-12(6-4-11)15(16,17)18;1-5-3-7(10)4-6(2)8(5)9/h3-8,19H,1-2H3;3-4,10H,1-2H3
InChIKeyJQVQSVWHLHYJJH-UHFFFAOYSA-N
MW467.33 g/mol
LogP7.47
Rot. Bonds1

About 4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol

4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol (PubChem CID 158996885) has the molecular formula C23H22BrF3O2 and a molecular weight of 467.33 g/mol. Its IUPAC name is 4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol
PubChem CID158996885
Molecular FormulaC23H22BrF3O2
Molecular Weight467.33 g/mol
Exact Mass466.08
IUPAC Name4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol
SMILESCc1cc(O)cc(C)c1-c1ccc(C(F)(F)F)cc1.Cc1cc(O)cc(C)c1Br
InChIInChI=1S/C15H13F3O.C8H9BrO/c1-9-7-13(19)8-10(2)14(9)11-3-5-12(6-4-11)15(16,17)18;1-5-3-7(10)4-6(2)8(5)9/h3-8,19H,1-2H3;3-4,10H,1-2H3
InChIKeyJQVQSVWHLHYJJH-UHFFFAOYSA-N
XLogP7.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.33
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol (CID 158996885) is 4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol is Cc1cc(O)cc(C)c1-c1ccc(C(F)(F)F)cc1.Cc1cc(O)cc(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol?
The InChIKey is JQVQSVWHLHYJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O.C8H9BrO/c1-9-7-13(19)8-10(2)14(9)11-3-5-12(6-4-11)15(16,17)18;1-5-3-7(10)4-6(2)8(5)9/h3-8,19H,1-2H3;3-4,10H,1-2H3.
What are the key properties of 4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol?
4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol has a molecular weight of 467.33 g/mol, XLogP of 7.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethylphenol;3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 158996885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).