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

C10H10Br2FN3O2 — CID 171880581

IUPAC4-azido-1-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1c(F)cc(Br)cc1Br
InChIInChI=1S/C10H10Br2FN3O2/c11-5-3-6(12)9(7(13)4-5)10(18)8(17)1-2-15-16-14/h3-4,8,10,17-18H,1-2H2
InChIKeyJQMHXJTXUPRGOI-UHFFFAOYSA-N
MW383.02 g/mol
LogP3.45
Rot. Bonds5

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

4-azido-1-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol (PubChem CID 171880581) has the molecular formula C10H10Br2FN3O2 and a molecular weight of 383.02 g/mol. Its IUPAC name is 4-azido-1-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol
PubChem CID171880581
Molecular FormulaC10H10Br2FN3O2
Molecular Weight383.02 g/mol
Exact Mass380.91
IUPAC Name4-azido-1-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1c(F)cc(Br)cc1Br
InChIInChI=1S/C10H10Br2FN3O2/c11-5-3-6(12)9(7(13)4-5)10(18)8(17)1-2-15-16-14/h3-4,8,10,17-18H,1-2H2
InChIKeyJQMHXJTXUPRGOI-UHFFFAOYSA-N
XLogP3.45
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.02
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-azido-1-(2,6-difluoro-4-hydroxyphenyl)butane-1,2-diol
CID 171879424
1-(2,4-dibromo-6-fluorophenyl)butane-1,2,4-triol
CID 171873416
4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol
CID 171879720
3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol
CID 170827136
4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol
CID 171880550
1-(4-amino-2,6-difluorophenyl)-3-azidopropane-1,2-diol
CID 170826103
1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol
CID 171879542
4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol
CID 171879291
4-azido-1-(3-bromophenyl)butane-1,2-diol
CID 171880515
4-azido-1-(4-bromo-2-hydroxyphenyl)butane-1,2-diol
CID 171880557
4-azido-1-(5-bromo-3-pyridinyl)butane-1,2-diol
CID 171880522
methyl 4-(2,4-dibromo-6-fluorophenyl)-3,4-dihydroxybutanoate
CID 171896706

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol (CID 171880581) is 4-azido-1-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1c(F)cc(Br)cc1Br.
What is the InChIKey of 4-azido-1-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol?
The InChIKey is JQMHXJTXUPRGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2FN3O2/c11-5-3-6(12)9(7(13)4-5)10(18)8(17)1-2-15-16-14/h3-4,8,10,17-18H,1-2H2.
What are the key properties of 4-azido-1-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol?
4-azido-1-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol has a molecular weight of 383.02 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol is sourced from PubChem (CID 171880581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).