3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol

C9H8BrF2N3O2 — CID 170827136

IUPAC3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C9H8BrF2N3O2/c10-5-1-4(11)2-6(12)8(5)9(17)7(16)3-14-15-13/h1-2,7,9,16-17H,3H2
InChIKeyARCUHDKXUJLEMB-UHFFFAOYSA-N
MW308.08 g/mol
LogP2.43
Rot. Bonds4

About 3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol

3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol (PubChem CID 170827136) has the molecular formula C9H8BrF2N3O2 and a molecular weight of 308.08 g/mol. Its IUPAC name is 3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol
PubChem CID170827136
Molecular FormulaC9H8BrF2N3O2
Molecular Weight308.08 g/mol
Exact Mass306.98
IUPAC Name3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C9H8BrF2N3O2/c10-5-1-4(11)2-6(12)8(5)9(17)7(16)3-14-15-13/h1-2,7,9,16-17H,3H2
InChIKeyARCUHDKXUJLEMB-UHFFFAOYSA-N
XLogP2.43
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.08
LogP ≤ 52.43
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'}

Analyze 3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-amino-2,6-difluorophenyl)-3-azidopropane-1,2-diol
CID 170826103
3-azido-1-(4-chloro-2,6-difluorophenyl)propane-1,2-diol
CID 170827235
3-azido-1-(2,3,5,6-tetrafluorophenyl)propane-1,2-diol
CID 170826276
4-azido-1-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol
CID 171880581
3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol
CID 170827097
4-(2-bromo-4,6-difluorophenyl)-3,4-dihydroxybutanamide
CID 171900289
3-azido-1-(2,5-dichloro-3-fluorophenyl)propane-1,2-diol
CID 170825838
3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol
CID 170825942
3-azido-1-(4-methoxy-2,6-dimethylphenyl)propane-1,2-diol
CID 170826366
1-(4-amino-2-fluoro-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170826043
4-azido-1-(2,6-difluoro-4-hydroxyphenyl)butane-1,2-diol
CID 171879424
3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol
CID 170825846

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol?
The IUPAC name of 3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol (CID 170827136) is 3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol.
What is the SMILES notation for 3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol?
The canonical SMILES for 3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol is [N-]=[N+]=NCC(O)C(O)c1c(F)cc(F)cc1Br.
What is the InChIKey of 3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol?
The InChIKey is ARCUHDKXUJLEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2N3O2/c10-5-1-4(11)2-6(12)8(5)9(17)7(16)3-14-15-13/h1-2,7,9,16-17H,3H2.
What are the key properties of 3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol?
3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol has a molecular weight of 308.08 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol is sourced from PubChem (CID 170827136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).