[3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate

C8H9Cl3F3N5O2 — CID 167267417

IUPAC[3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1OC(CN=[N+]=[N-])C(F)(F)C(F)C1N)C(Cl)(Cl)Cl
InChIInChI=1S/C8H9Cl3F3N5O2/c9-8(10,11)6(16)21-5-3(15)4(12)7(13,14)2(20-5)1-18-19-17/h2-5,16H,1,15H2/b16-6+
InChIKeyDQGPBWLIAAREFK-OMCISZLKSA-N
MW370.55 g/mol
LogP2.69
Rot. Bonds3

About [3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate

[3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 167267417) has the molecular formula C8H9Cl3F3N5O2 and a molecular weight of 370.55 g/mol. Its IUPAC name is [3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID167267417
Molecular FormulaC8H9Cl3F3N5O2
Molecular Weight370.55 g/mol
Exact Mass368.98
IUPAC Name[3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC1OC(CN=[N+]=[N-])C(F)(F)C(F)C1N)C(Cl)(Cl)Cl
InChIInChI=1S/C8H9Cl3F3N5O2/c9-8(10,11)6(16)21-5-3(15)4(12)7(13,14)2(20-5)1-18-19-17/h2-5,16H,1,15H2/b16-6+
InChIKeyDQGPBWLIAAREFK-OMCISZLKSA-N
XLogP2.69
TPSA117.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate (CID 167267417) is [3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC1OC(CN=[N+]=[N-])C(F)(F)C(F)C1N)C(Cl)(Cl)Cl.
What is the InChIKey of [3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is DQGPBWLIAAREFK-OMCISZLKSA-N. The full InChI is InChI=1S/C8H9Cl3F3N5O2/c9-8(10,11)6(16)21-5-3(15)4(12)7(13,14)2(20-5)1-18-19-17/h2-5,16H,1,15H2/b16-6+.
What are the key properties of [3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate?
[3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 370.55 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(azidomethyl)-4,5,5-trifluorooxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 167267417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).