1-(2-azidoethyl)-4-(trifluoromethyl)benzene

C9H8F3N3 — CID 59667498

IUPAC1-(2-azidoethyl)-4-(trifluoromethyl)benzene
SMILES[N-]=[N+]=NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3N3/c10-9(11,12)8-3-1-7(2-4-8)5-6-14-15-13/h1-4H,5-6H2
InChIKeyYCLFUNCKATTWBI-UHFFFAOYSA-N
MW215.18 g/mol
LogP3.56
Rot. Bonds3

About 1-(2-azidoethyl)-4-(trifluoromethyl)benzene

1-(2-azidoethyl)-4-(trifluoromethyl)benzene (PubChem CID 59667498) has the molecular formula C9H8F3N3 and a molecular weight of 215.18 g/mol. Its IUPAC name is 1-(2-azidoethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-azidoethyl)-4-(trifluoromethyl)benzene
PubChem CID59667498
Molecular FormulaC9H8F3N3
Molecular Weight215.18 g/mol
Exact Mass215.07
IUPAC Name1-(2-azidoethyl)-4-(trifluoromethyl)benzene
SMILES[N-]=[N+]=NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8F3N3/c10-9(11,12)8-3-1-7(2-4-8)5-6-14-15-13/h1-4H,5-6H2
InChIKeyYCLFUNCKATTWBI-UHFFFAOYSA-N
XLogP3.56
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2-azidoethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-azidoethyl)-4-(trifluoromethyl)benzene (CID 59667498) is 1-(2-azidoethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-azidoethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-azidoethyl)-4-(trifluoromethyl)benzene is [N-]=[N+]=NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-azidoethyl)-4-(trifluoromethyl)benzene?
The InChIKey is YCLFUNCKATTWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3/c10-9(11,12)8-3-1-7(2-4-8)5-6-14-15-13/h1-4H,5-6H2.
What are the key properties of 1-(2-azidoethyl)-4-(trifluoromethyl)benzene?
1-(2-azidoethyl)-4-(trifluoromethyl)benzene has a molecular weight of 215.18 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 59667498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).