[5-(2-azido-1,1-difluoroethyl)-1,4-dioxan-2-yl]methanol

C7H11F2N3O3 — CID 175459295

IUPAC[5-(2-azido-1,1-difluoroethyl)-1,4-dioxan-2-yl]methanol
SMILES[N-]=[N+]=NCC(F)(F)C1COC(CO)CO1
InChIInChI=1S/C7H11F2N3O3/c8-7(9,4-11-12-10)6-3-14-5(1-13)2-15-6/h5-6,13H,1-4H2
InChIKeyWQMIFEFTNMYHKI-UHFFFAOYSA-N
MW223.18 g/mol
LogP0.71
Rot. Bonds4

About [5-(2-azido-1,1-difluoroethyl)-1,4-dioxan-2-yl]methanol

[5-(2-azido-1,1-difluoroethyl)-1,4-dioxan-2-yl]methanol (PubChem CID 175459295) has the molecular formula C7H11F2N3O3 and a molecular weight of 223.18 g/mol. Its IUPAC name is [5-(2-azido-1,1-difluoroethyl)-1,4-dioxan-2-yl]methanol.

Molecular Properties

Compound Name[5-(2-azido-1,1-difluoroethyl)-1,4-dioxan-2-yl]methanol
PubChem CID175459295
Molecular FormulaC7H11F2N3O3
Molecular Weight223.18 g/mol
Exact Mass223.08
IUPAC Name[5-(2-azido-1,1-difluoroethyl)-1,4-dioxan-2-yl]methanol
SMILES[N-]=[N+]=NCC(F)(F)C1COC(CO)CO1
InChIInChI=1S/C7H11F2N3O3/c8-7(9,4-11-12-10)6-3-14-5(1-13)2-15-6/h5-6,13H,1-4H2
InChIKeyWQMIFEFTNMYHKI-UHFFFAOYSA-N
XLogP0.71
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 50.71
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [5-(2-azido-1,1-difluoroethyl)-1,4-dioxan-2-yl]methanol?
The IUPAC name of [5-(2-azido-1,1-difluoroethyl)-1,4-dioxan-2-yl]methanol (CID 175459295) is [5-(2-azido-1,1-difluoroethyl)-1,4-dioxan-2-yl]methanol.
What is the SMILES notation for [5-(2-azido-1,1-difluoroethyl)-1,4-dioxan-2-yl]methanol?
The canonical SMILES for [5-(2-azido-1,1-difluoroethyl)-1,4-dioxan-2-yl]methanol is [N-]=[N+]=NCC(F)(F)C1COC(CO)CO1.
What is the InChIKey of [5-(2-azido-1,1-difluoroethyl)-1,4-dioxan-2-yl]methanol?
The InChIKey is WQMIFEFTNMYHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2N3O3/c8-7(9,4-11-12-10)6-3-14-5(1-13)2-15-6/h5-6,13H,1-4H2.
What are the key properties of [5-(2-azido-1,1-difluoroethyl)-1,4-dioxan-2-yl]methanol?
[5-(2-azido-1,1-difluoroethyl)-1,4-dioxan-2-yl]methanol has a molecular weight of 223.18 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-azido-1,1-difluoroethyl)-1,4-dioxan-2-yl]methanol is sourced from PubChem (CID 175459295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).