4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol

C10H10BrCl2FO2 — CID 171891823

IUPAC4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C10H10BrCl2FO2/c11-2-1-8(15)10(16)9-6(12)3-5(14)4-7(9)13/h3-4,8,10,15-16H,1-2H2
InChIKeyVALZESHQUMOORW-UHFFFAOYSA-N
MW332.00 g/mol
LogP3.31
Rot. Bonds4

About 4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol

4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol (PubChem CID 171891823) has the molecular formula C10H10BrCl2FO2 and a molecular weight of 332.00 g/mol. Its IUPAC name is 4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol
PubChem CID171891823
Molecular FormulaC10H10BrCl2FO2
Molecular Weight332.00 g/mol
Exact Mass329.92
IUPAC Name4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C10H10BrCl2FO2/c11-2-1-8(15)10(16)9-6(12)3-5(14)4-7(9)13/h3-4,8,10,15-16H,1-2H2
InChIKeyVALZESHQUMOORW-UHFFFAOYSA-N
XLogP3.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.00
LogP ≤ 53.31
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-(2,6-dichloro-4-fluorophenyl)butane-1,2,4-triol
CID 171872114
4-bromo-1-(2,6-dibromo-4-fluorophenyl)butane-1,2-diol
CID 171893126
1-(2,6-dichloro-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873906
1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol
CID 171891706
4-bromo-1-(2,6-difluorophenyl)butane-1,2-diol
CID 171891582
4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171891906
4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol
CID 171891540
3-bromo-1-(2,4,6-trichlorophenyl)propane-1,2-diol
CID 171861192
4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
CID 171893090
4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol
CID 171891754
4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096
4-bromo-1-(4-fluoro-2-methoxyphenyl)butane-1,2-diol
CID 171891904

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol (CID 171891823) is 4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol is OC(CCBr)C(O)c1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol?
The InChIKey is VALZESHQUMOORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrCl2FO2/c11-2-1-8(15)10(16)9-6(12)3-5(14)4-7(9)13/h3-4,8,10,15-16H,1-2H2.
What are the key properties of 4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol?
4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol has a molecular weight of 332.00 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol is sourced from PubChem (CID 171891823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).