1-(4-bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol

C26H19Br2FO2 — CID 91441003

IUPAC1-(4-bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol
SMILESOC(c1ccccc1)(c1cccc(Br)c1)C(O)(c1ccccc1)c1ccc(Br)c(F)c1
InChIInChI=1S/C26H19Br2FO2/c27-22-13-7-12-20(16-22)25(30,18-8-3-1-4-9-18)26(31,19-10-5-2-6-11-19)21-14-15-23(28)24(29)17-21/h1-17,30-31H
InChIKeyKBUVEXGOBNGRGY-UHFFFAOYSA-N
MW542.24 g/mol
LogP6.52
Rot. Bonds5

About 1-(4-bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol

1-(4-bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol (PubChem CID 91441003) has the molecular formula C26H19Br2FO2 and a molecular weight of 542.24 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol
PubChem CID91441003
Molecular FormulaC26H19Br2FO2
Molecular Weight542.24 g/mol
Exact Mass539.97
IUPAC Name1-(4-bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol
SMILESOC(c1ccccc1)(c1cccc(Br)c1)C(O)(c1ccccc1)c1ccc(Br)c(F)c1
InChIInChI=1S/C26H19Br2FO2/c27-22-13-7-12-20(16-22)25(30,18-8-3-1-4-9-18)26(31,19-10-5-2-6-11-19)21-14-15-23(28)24(29)17-21/h1-17,30-31H
InChIKeyKBUVEXGOBNGRGY-UHFFFAOYSA-N
XLogP6.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.24
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Bis(4-bromophenyl)(phenyl)methanol
CID 4152948
Tetrakis(4-fluorophenyl)ethane-1,2-diol
CID 15263471
1,1-Bis-(p-bromophenyl)-2,2,2-trifluoroethanol
CID 129671667
Tris(4-bromophenyl)methanol
CID 12580271
2,3-Bis(3-bromo-4-fluorophenyl)butane-2,3-diol
CID 146167654
1-(4-Bromophenyl)-1,4,4-triphenylbut-2-yne-1,4-diol
CID 134884665
(4-Bromophenyl)(diphenyl)methanol
CID 277379
1,4-Bis(4-bromophenyl)cyclohexane-1,4-diol
CID 68310601
1-(4-Bromophenyl)-1,2,2-triphenylethanol
CID 70944611
1,4-Bis(4-bromophenyl)cyclohexa-2,5-diene-1,4-diol
CID 142351856
3,5-Dibromo-alpha-(4-fluorophenyl)-alpha-methylbenzenemethanol
CID 19962410
1,1,2,2-Tetrakis(3-fluorophenyl)ethane-1,2-diol
CID 53925757

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol (CID 91441003) is 1-(4-bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol is OC(c1ccccc1)(c1cccc(Br)c1)C(O)(c1ccccc1)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol?
The InChIKey is KBUVEXGOBNGRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Br2FO2/c27-22-13-7-12-20(16-22)25(30,18-8-3-1-4-9-18)26(31,19-10-5-2-6-11-19)21-14-15-23(28)24(29)17-21/h1-17,30-31H.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol?
1-(4-bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol has a molecular weight of 542.24 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-2-(3-bromophenyl)-1,2-diphenylethane-1,2-diol is sourced from PubChem (CID 91441003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).