(2S)-2-(azidomethyl)-4,4-difluorooxane

C6H9F2N3O — CID 167267086

IUPAC(2S)-2-(azidomethyl)-4,4-difluorooxane
SMILES[N-]=[N+]=NC[C@@H]1CC(F)(F)CCO1
InChIInChI=1S/C6H9F2N3O/c7-6(8)1-2-12-5(3-6)4-10-11-9/h5H,1-4H2/t5-/m0/s1
InChIKeyYIEDPWMTWJWAQA-YFKPBYRVSA-N
MW177.15 g/mol
LogP2.11
Rot. Bonds2

About (2S)-2-(azidomethyl)-4,4-difluorooxane

(2S)-2-(azidomethyl)-4,4-difluorooxane (PubChem CID 167267086) has the molecular formula C6H9F2N3O and a molecular weight of 177.15 g/mol. Its IUPAC name is (2S)-2-(azidomethyl)-4,4-difluorooxane.

Molecular Properties

Compound Name(2S)-2-(azidomethyl)-4,4-difluorooxane
PubChem CID167267086
Molecular FormulaC6H9F2N3O
Molecular Weight177.15 g/mol
Exact Mass177.07
IUPAC Name(2S)-2-(azidomethyl)-4,4-difluorooxane
SMILES[N-]=[N+]=NC[C@@H]1CC(F)(F)CCO1
InChIInChI=1S/C6H9F2N3O/c7-6(8)1-2-12-5(3-6)4-10-11-9/h5H,1-4H2/t5-/m0/s1
InChIKeyYIEDPWMTWJWAQA-YFKPBYRVSA-N
XLogP2.11
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S)-2-(azidomethyl)-4,4-difluorooxane?
The IUPAC name of (2S)-2-(azidomethyl)-4,4-difluorooxane (CID 167267086) is (2S)-2-(azidomethyl)-4,4-difluorooxane.
What is the SMILES notation for (2S)-2-(azidomethyl)-4,4-difluorooxane?
The canonical SMILES for (2S)-2-(azidomethyl)-4,4-difluorooxane is [N-]=[N+]=NC[C@@H]1CC(F)(F)CCO1.
What is the InChIKey of (2S)-2-(azidomethyl)-4,4-difluorooxane?
The InChIKey is YIEDPWMTWJWAQA-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9F2N3O/c7-6(8)1-2-12-5(3-6)4-10-11-9/h5H,1-4H2/t5-/m0/s1.
What are the key properties of (2S)-2-(azidomethyl)-4,4-difluorooxane?
(2S)-2-(azidomethyl)-4,4-difluorooxane has a molecular weight of 177.15 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azidomethyl)-4,4-difluorooxane is sourced from PubChem (CID 167267086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).