3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol

C9H9BrFN3O2 — CID 170827097

IUPAC3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1cc(Br)ccc1F
InChIInChI=1S/C9H9BrFN3O2/c10-5-1-2-7(11)6(3-5)9(16)8(15)4-13-14-12/h1-3,8-9,15-16H,4H2
InChIKeyWIGGXNMRZLQSMH-UHFFFAOYSA-N
MW290.09 g/mol
LogP2.29
Rot. Bonds4

About 3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol

3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol (PubChem CID 170827097) has the molecular formula C9H9BrFN3O2 and a molecular weight of 290.09 g/mol. Its IUPAC name is 3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol
PubChem CID170827097
Molecular FormulaC9H9BrFN3O2
Molecular Weight290.09 g/mol
Exact Mass288.99
IUPAC Name3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1cc(Br)ccc1F
InChIInChI=1S/C9H9BrFN3O2/c10-5-1-2-7(11)6(3-5)9(16)8(15)4-13-14-12/h1-3,8-9,15-16H,4H2
InChIKeyWIGGXNMRZLQSMH-UHFFFAOYSA-N
XLogP2.29
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.09
LogP ≤ 52.29
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

3-azido-1-[4-bromo-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170827165
3-azido-1-(2,5-dichloro-3-fluorophenyl)propane-1,2-diol
CID 170825838
1-(4-amino-2-fluoro-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170826043
3-azido-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170827269
3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol
CID 170825868
3-azido-1-(4-chloro-2,6-difluorophenyl)propane-1,2-diol
CID 170827235
1-(2-amino-5-chlorophenyl)-3-azidopropane-1,2-diol
CID 170825722
3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol
CID 170827136
3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879488
2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 170826303
1-(4-amino-2,6-difluorophenyl)-3-azidopropane-1,2-diol
CID 170826103
3-azido-1-(2,3,5,6-tetrafluorophenyl)propane-1,2-diol
CID 170826276

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol?
The IUPAC name of 3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol (CID 170827097) is 3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol.
What is the SMILES notation for 3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol?
The canonical SMILES for 3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol is [N-]=[N+]=NCC(O)C(O)c1cc(Br)ccc1F.
What is the InChIKey of 3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol?
The InChIKey is WIGGXNMRZLQSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFN3O2/c10-5-1-2-7(11)6(3-5)9(16)8(15)4-13-14-12/h1-3,8-9,15-16H,4H2.
What are the key properties of 3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol?
3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol has a molecular weight of 290.09 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol is sourced from PubChem (CID 170827097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).