3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol

C10H12FN3O3 — CID 170825942

IUPAC3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1cc(F)cc(CO)c1
InChIInChI=1S/C10H12FN3O3/c11-8-2-6(5-15)1-7(3-8)10(17)9(16)4-13-14-12/h1-3,9-10,15-17H,4-5H2
InChIKeyOYCYNYWHJFNHHX-UHFFFAOYSA-N
MW241.22 g/mol
LogP1.02
Rot. Bonds5

About 3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol

3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol (PubChem CID 170825942) has the molecular formula C10H12FN3O3 and a molecular weight of 241.22 g/mol. Its IUPAC name is 3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol
PubChem CID170825942
Molecular FormulaC10H12FN3O3
Molecular Weight241.22 g/mol
Exact Mass241.09
IUPAC Name3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1cc(F)cc(CO)c1
InChIInChI=1S/C10H12FN3O3/c11-8-2-6(5-15)1-7(3-8)10(17)9(16)4-13-14-12/h1-3,9-10,15-17H,4-5H2
InChIKeyOYCYNYWHJFNHHX-UHFFFAOYSA-N
XLogP1.02
TPSA109.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-5-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171879385
3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol
CID 170826462
3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol
CID 170825846
3-azido-1-(2-fluoropyrimidin-5-yl)propane-1,2-diol
CID 170825462
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170825760
3-azido-1-[4-(2-hydroxyethyl)phenyl]propane-1,2-diol
CID 170825964
5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 170826321
3-azido-1-(2-bromo-4,6-difluorophenyl)propane-1,2-diol
CID 170827136
3-azido-1-(2,3,5,6-tetrafluorophenyl)propane-1,2-diol
CID 170826276
1-(4-amino-2,6-difluorophenyl)-3-azidopropane-1,2-diol
CID 170826103
N-[4-[3-fluoro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882969
3-azido-1-[3-bromo-5-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170827273

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol (CID 170825942) is 3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol is [N-]=[N+]=NCC(O)C(O)c1cc(F)cc(CO)c1.
What is the InChIKey of 3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol?
The InChIKey is OYCYNYWHJFNHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O3/c11-8-2-6(5-15)1-7(3-8)10(17)9(16)4-13-14-12/h1-3,9-10,15-17H,4-5H2.
What are the key properties of 3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol?
3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol has a molecular weight of 241.22 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 170825942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).