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

C10H10Br3FO2 — CID 171893126

IUPAC4-bromo-1-(2,6-dibromo-4-fluorophenyl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1c(Br)cc(F)cc1Br
InChIInChI=1S/C10H10Br3FO2/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
InChIKeyZWGTUWKCMOCLSZ-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.53
Rot. Bonds4

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

4-bromo-1-(2,6-dibromo-4-fluorophenyl)butane-1,2-diol (PubChem CID 171893126) has the molecular formula C10H10Br3FO2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 4-bromo-1-(2,6-dibromo-4-fluorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(2,6-dibromo-4-fluorophenyl)butane-1,2-diol
PubChem CID171893126
Molecular FormulaC10H10Br3FO2
Molecular Weight420.90 g/mol
Exact Mass417.82
IUPAC Name4-bromo-1-(2,6-dibromo-4-fluorophenyl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1c(Br)cc(F)cc1Br
InChIInChI=1S/C10H10Br3FO2/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
InChIKeyZWGTUWKCMOCLSZ-UHFFFAOYSA-N
XLogP3.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.53
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

4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol
CID 171891823
4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
CID 171893090
S-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171877001
1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol
CID 171891706
4-bromo-1-(2,6-difluorophenyl)butane-1,2-diol
CID 171891582
ethyl 4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898499
4-(2-bromo-4,6-difluorophenyl)-3,4-dihydroxybutanamide
CID 171900289
1-(2,4-dibromo-6-fluorophenyl)butane-1,2,4-triol
CID 171873416
3-(2,6-dibromo-4-fluorophenyl)-2,3-dihydroxypropanamide
CID 171869280
1-(2,4,6-trifluorophenyl)butane-1,2,4-triol
CID 171872119
3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol
CID 170827136
1-anthracen-9-yl-4-bromobutane-1,2-diol
CID 171893034

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,6-dibromo-4-fluorophenyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(2,6-dibromo-4-fluorophenyl)butane-1,2-diol (CID 171893126) is 4-bromo-1-(2,6-dibromo-4-fluorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(2,6-dibromo-4-fluorophenyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(2,6-dibromo-4-fluorophenyl)butane-1,2-diol is OC(CCBr)C(O)c1c(Br)cc(F)cc1Br.
What is the InChIKey of 4-bromo-1-(2,6-dibromo-4-fluorophenyl)butane-1,2-diol?
The InChIKey is ZWGTUWKCMOCLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br3FO2/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-dibromo-4-fluorophenyl)butane-1,2-diol?
4-bromo-1-(2,6-dibromo-4-fluorophenyl)butane-1,2-diol has a molecular weight of 420.90 g/mol, XLogP of 3.53, 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-dibromo-4-fluorophenyl)butane-1,2-diol is sourced from PubChem (CID 171893126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).