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

C11H14FN3O3 — CID 171879385

IUPAC4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cc(F)cc(CO)c1
InChIInChI=1S/C11H14FN3O3/c12-9-4-7(6-16)3-8(5-9)11(18)10(17)1-2-14-15-13/h3-5,10-11,16-18H,1-2,6H2
InChIKeyHKKFVMARUDAYAS-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.41
Rot. Bonds6

About 4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol

4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol (PubChem CID 171879385) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is 4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol
PubChem CID171879385
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cc(F)cc(CO)c1
InChIInChI=1S/C11H14FN3O3/c12-9-4-7(6-16)3-8(5-9)11(18)10(17)1-2-14-15-13/h3-5,10-11,16-18H,1-2,6H2
InChIKeyHKKFVMARUDAYAS-UHFFFAOYSA-N
XLogP1.41
TPSA109.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.41
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

3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol
CID 170825942
4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol
CID 171879291
4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol
CID 171880550
4-azido-1-(2-fluoropyrimidin-5-yl)butane-1,2-diol
CID 171878905
N-[4-[3-fluoro-5-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882969
4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol
CID 171879720
4-azido-1-[4-(hydroxymethyl)-2-pyridinyl]butane-1,2-diol
CID 171879244
4-azido-1-(2,6-difluoro-4-hydroxyphenyl)butane-1,2-diol
CID 171879424
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886
4-azido-1-(3-fluoro-4-hydrazinylphenyl)butane-1,2-diol
CID 171879429
4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171878904
1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol
CID 171878981

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol (CID 171879385) is 4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1cc(F)cc(CO)c1.
What is the InChIKey of 4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol?
The InChIKey is HKKFVMARUDAYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3/c12-9-4-7(6-16)3-8(5-9)11(18)10(17)1-2-14-15-13/h3-5,10-11,16-18H,1-2,6H2.
What are the key properties of 4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol?
4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol has a molecular weight of 255.25 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171879385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).