4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol

C10H9F4N3O2 — CID 171879720

IUPAC4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C10H9F4N3O2/c11-4-3-5(12)9(14)7(8(4)13)10(19)6(18)1-2-16-17-15/h3,6,10,18-19H,1-2H2
InChIKeyCMQKMAYPBWJGGU-UHFFFAOYSA-N
MW279.19 g/mol
LogP2.34
Rot. Bonds5

About 4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol

4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol (PubChem CID 171879720) has the molecular formula C10H9F4N3O2 and a molecular weight of 279.19 g/mol. Its IUPAC name is 4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol
PubChem CID171879720
Molecular FormulaC10H9F4N3O2
Molecular Weight279.19 g/mol
Exact Mass279.06
IUPAC Name4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C10H9F4N3O2/c11-4-3-5(12)9(14)7(8(4)13)10(19)6(18)1-2-16-17-15/h3,6,10,18-19H,1-2H2
InChIKeyCMQKMAYPBWJGGU-UHFFFAOYSA-N
XLogP2.34
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 52.34
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-azido-1-(2,3,5,6-tetrafluorophenyl)propane-1,2-diol
CID 170826276
4-azido-1-(2,6-difluoro-4-hydroxyphenyl)butane-1,2-diol
CID 171879424
4-azido-1-(2,4-dibromo-6-fluorophenyl)butane-1,2-diol
CID 171880581
1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol
CID 171879542
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
3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879488
4-azido-1-(3-fluoro-4-hydrazinylphenyl)butane-1,2-diol
CID 171879429
1-(4-amino-2,6-difluorophenyl)-3-azidopropane-1,2-diol
CID 170826103
4-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171879385
S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
CID 171876139

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol (CID 171879720) is 4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of 4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol?
The InChIKey is CMQKMAYPBWJGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4N3O2/c11-4-3-5(12)9(14)7(8(4)13)10(19)6(18)1-2-16-17-15/h3,6,10,18-19H,1-2H2.
What are the key properties of 4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol?
4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol has a molecular weight of 279.19 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(2,3,5,6-tetrafluorophenyl)butane-1,2-diol is sourced from PubChem (CID 171879720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).