[1-azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene

C10H10F3N3O — CID 58187056

IUPAC[1-azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene
SMILES[N-]=[N+]=NC(COCC(F)(F)F)c1ccccc1
InChIInChI=1S/C10H10F3N3O/c11-10(12,13)7-17-6-9(15-16-14)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyBHEFEDOAQBKJSZ-UHFFFAOYSA-N
MW245.20 g/mol
LogP3.62
Rot. Bonds5

About [1-azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene

[1-azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene (PubChem CID 58187056) has the molecular formula C10H10F3N3O and a molecular weight of 245.20 g/mol. Its IUPAC name is [1-azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene.

Molecular Properties

Compound Name[1-azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene
PubChem CID58187056
Molecular FormulaC10H10F3N3O
Molecular Weight245.20 g/mol
Exact Mass245.08
IUPAC Name[1-azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene
SMILES[N-]=[N+]=NC(COCC(F)(F)F)c1ccccc1
InChIInChI=1S/C10H10F3N3O/c11-10(12,13)7-17-6-9(15-16-14)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyBHEFEDOAQBKJSZ-UHFFFAOYSA-N
XLogP3.62
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 53.62
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 [1-azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene?
The IUPAC name of [1-azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene (CID 58187056) is [1-azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene.
What is the SMILES notation for [1-azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene?
The canonical SMILES for [1-azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene is [N-]=[N+]=NC(COCC(F)(F)F)c1ccccc1.
What is the InChIKey of [1-azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene?
The InChIKey is BHEFEDOAQBKJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O/c11-10(12,13)7-17-6-9(15-16-14)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of [1-azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene?
[1-azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene has a molecular weight of 245.20 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-azido-2-(2,2,2-trifluoroethoxy)ethyl]benzene is sourced from PubChem (CID 58187056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).