4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol

C21H16BrF3O2 — CID 91613886

IUPAC4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol
SMILESCc1cc(OCc2cc(Br)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1O
InChIInChI=1S/C21H16BrF3O2/c1-13-8-19(6-7-20(13)26)27-12-14-9-16(11-18(22)10-14)15-2-4-17(5-3-15)21(23,24)25/h2-11,26H,12H2,1H3
InChIKeyVMZGRGAWBDYBKG-UHFFFAOYSA-N
MW437.26 g/mol
LogP6.73
Rot. Bonds4

About 4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol

4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol (PubChem CID 91613886) has the molecular formula C21H16BrF3O2 and a molecular weight of 437.26 g/mol. Its IUPAC name is 4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol.

Molecular Properties

Compound Name4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol
PubChem CID91613886
Molecular FormulaC21H16BrF3O2
Molecular Weight437.26 g/mol
Exact Mass436.03
IUPAC Name4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol
SMILESCc1cc(OCc2cc(Br)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1O
InChIInChI=1S/C21H16BrF3O2/c1-13-8-19(6-7-20(13)26)27-12-14-9-16(11-18(22)10-14)15-2-4-17(5-3-15)21(23,24)25/h2-11,26H,12H2,1H3
InChIKeyVMZGRGAWBDYBKG-UHFFFAOYSA-N
XLogP6.73
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.26
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol?
The IUPAC name of 4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol (CID 91613886) is 4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol.
What is the SMILES notation for 4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol?
The canonical SMILES for 4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol is Cc1cc(OCc2cc(Br)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1O.
What is the InChIKey of 4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol?
The InChIKey is VMZGRGAWBDYBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3O2/c1-13-8-19(6-7-20(13)26)27-12-14-9-16(11-18(22)10-14)15-2-4-17(5-3-15)21(23,24)25/h2-11,26H,12H2,1H3.
What are the key properties of 4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol?
4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol has a molecular weight of 437.26 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-5-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2-methylphenol is sourced from PubChem (CID 91613886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).