3-(azidomethyl)-1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane

C7H8F3N3O — CID 175955292

IUPAC3-(azidomethyl)-1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane
SMILES[N-]=[N+]=NCC1OC2(C(F)(F)F)CC1C2
InChIInChI=1S/C7H8F3N3O/c8-7(9,10)6-1-4(2-6)5(14-6)3-12-13-11/h4-5H,1-3H2
InChIKeyFKMYRIGOVSHOBE-UHFFFAOYSA-N
MW207.15 g/mol
LogP2.41
Rot. Bonds2

About 3-(azidomethyl)-1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane

3-(azidomethyl)-1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane (PubChem CID 175955292) has the molecular formula C7H8F3N3O and a molecular weight of 207.15 g/mol. Its IUPAC name is 3-(azidomethyl)-1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane.

Molecular Properties

Compound Name3-(azidomethyl)-1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane
PubChem CID175955292
Molecular FormulaC7H8F3N3O
Molecular Weight207.15 g/mol
Exact Mass207.06
IUPAC Name3-(azidomethyl)-1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane
SMILES[N-]=[N+]=NCC1OC2(C(F)(F)F)CC1C2
InChIInChI=1S/C7H8F3N3O/c8-7(9,10)6-1-4(2-6)5(14-6)3-12-13-11/h4-5H,1-3H2
InChIKeyFKMYRIGOVSHOBE-UHFFFAOYSA-N
XLogP2.41
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 52.41
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 3-(azidomethyl)-1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane?
The IUPAC name of 3-(azidomethyl)-1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane (CID 175955292) is 3-(azidomethyl)-1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane.
What is the SMILES notation for 3-(azidomethyl)-1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane?
The canonical SMILES for 3-(azidomethyl)-1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane is [N-]=[N+]=NCC1OC2(C(F)(F)F)CC1C2.
What is the InChIKey of 3-(azidomethyl)-1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane?
The InChIKey is FKMYRIGOVSHOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O/c8-7(9,10)6-1-4(2-6)5(14-6)3-12-13-11/h4-5H,1-3H2.
What are the key properties of 3-(azidomethyl)-1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane?
3-(azidomethyl)-1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane has a molecular weight of 207.15 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-1-(trifluoromethyl)-2-oxabicyclo[2.1.1]hexane is sourced from PubChem (CID 175955292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).