4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol

C10H11BrFN3O2 — CID 171880550

IUPAC4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(Br)c(F)c1
InChIInChI=1S/C10H11BrFN3O2/c11-7-2-1-6(5-8(7)12)10(17)9(16)3-4-14-15-13/h1-2,5,9-10,16-17H,3-4H2
InChIKeyHRNUYCJOHABKPP-UHFFFAOYSA-N
MW304.12 g/mol
LogP2.68
Rot. Bonds5

About 4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol

4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol (PubChem CID 171880550) has the molecular formula C10H11BrFN3O2 and a molecular weight of 304.12 g/mol. Its IUPAC name is 4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol
PubChem CID171880550
Molecular FormulaC10H11BrFN3O2
Molecular Weight304.12 g/mol
Exact Mass303.00
IUPAC Name4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(Br)c(F)c1
InChIInChI=1S/C10H11BrFN3O2/c11-7-2-1-6(5-8(7)12)10(17)9(16)3-4-14-15-13/h1-2,5,9-10,16-17H,3-4H2
InChIKeyHRNUYCJOHABKPP-UHFFFAOYSA-N
XLogP2.68
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 52.68
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-(3-fluoro-4-hydrazinylphenyl)butane-1,2-diol
CID 171879429
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-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol
CID 171880581
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
4-(4-azido-1,2-dihydroxybutyl)benzenesulfonyl fluoride
CID 171879781
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886
2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
CID 171879916
4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171879385
4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol
CID 171879720
4-azido-1-(2-fluoropyrimidin-5-yl)butane-1,2-diol
CID 171878905

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol (CID 171880550) is 4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol?
The InChIKey is HRNUYCJOHABKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFN3O2/c11-7-2-1-6(5-8(7)12)10(17)9(16)3-4-14-15-13/h1-2,5,9-10,16-17H,3-4H2.
What are the key properties of 4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol?
4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol has a molecular weight of 304.12 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol is sourced from PubChem (CID 171880550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).