4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol

C10H11Br2FO2 — CID 171893090

IUPAC4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1ccc(F)cc1Br
InChIInChI=1S/C10H11Br2FO2/c11-4-3-9(14)10(15)7-2-1-6(13)5-8(7)12/h1-2,5,9-10,14-15H,3-4H2
InChIKeyXFUOTWKKTIPDDJ-UHFFFAOYSA-N
MW342.00 g/mol
LogP2.77
Rot. Bonds4

About 4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol

4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol (PubChem CID 171893090) has the molecular formula C10H11Br2FO2 and a molecular weight of 342.00 g/mol. Its IUPAC name is 4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
PubChem CID171893090
Molecular FormulaC10H11Br2FO2
Molecular Weight342.00 g/mol
Exact Mass339.91
IUPAC Name4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1ccc(F)cc1Br
InChIInChI=1S/C10H11Br2FO2/c11-4-3-9(14)10(15)7-2-1-6(13)5-8(7)12/h1-2,5,9-10,14-15H,3-4H2
InChIKeyXFUOTWKKTIPDDJ-UHFFFAOYSA-N
XLogP2.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.00
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171894881
4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol
CID 171891904
4-(2-bromo-4-fluorophenyl)-3,4-dihydroxybutanoic acid
CID 171878756
4-bromo-1-(2,6-dibromo-4-fluorophenyl)butane-1,2-diol
CID 171893126
1-(2-bromo-4-fluorophenyl)-2,2-difluoroethanol
CID 103947015
(1R)-1-(2-bromo-4-fluorophenyl)-2-methylpropan-1-ol
CID 130739633
2-(4-bromo-1,2-dihydroxybutyl)-4-fluorobenzaldehyde
CID 171891895
1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875172
(1S)-1-(2-bromo-4-fluorophenyl)butan-1-ol
CID 103920530
2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol
CID 65185535
1-(2-bromo-4-fluorophenyl)hexan-1-ol
CID 115784379
4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol
CID 171891545

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol (CID 171893090) is 4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol is OC(CCBr)C(O)c1ccc(F)cc1Br.
What is the InChIKey of 4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol?
The InChIKey is XFUOTWKKTIPDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2FO2/c11-4-3-9(14)10(15)7-2-1-6(13)5-8(7)12/h1-2,5,9-10,14-15H,3-4H2.
What are the key properties of 4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol?
4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol has a molecular weight of 342.00 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol is sourced from PubChem (CID 171893090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).