1-(azidomethyl)-3-(trifluoromethyl)benzene

C8H6F3N3 — CID 21282668

IUPAC1-(azidomethyl)-3-(trifluoromethyl)benzene
SMILES[N-]=[N+]=NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3N3/c9-8(10,11)7-3-1-2-6(4-7)5-13-14-12/h1-4H,5H2
InChIKeyOTNOZELYEDJCQH-UHFFFAOYSA-N
MW201.15 g/mol
LogP3.52
Rot. Bonds2

About 1-(azidomethyl)-3-(trifluoromethyl)benzene

1-(azidomethyl)-3-(trifluoromethyl)benzene (PubChem CID 21282668) has the molecular formula C8H6F3N3 and a molecular weight of 201.15 g/mol. Its IUPAC name is 1-(azidomethyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(azidomethyl)-3-(trifluoromethyl)benzene
PubChem CID21282668
Molecular FormulaC8H6F3N3
Molecular Weight201.15 g/mol
Exact Mass201.05
IUPAC Name1-(azidomethyl)-3-(trifluoromethyl)benzene
SMILES[N-]=[N+]=NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3N3/c9-8(10,11)7-3-1-2-6(4-7)5-13-14-12/h1-4H,5H2
InChIKeyOTNOZELYEDJCQH-UHFFFAOYSA-N
XLogP3.52
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 53.52
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-(azidomethyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(azidomethyl)-3-(trifluoromethyl)benzene (CID 21282668) is 1-(azidomethyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(azidomethyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(azidomethyl)-3-(trifluoromethyl)benzene is [N-]=[N+]=NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(azidomethyl)-3-(trifluoromethyl)benzene?
The InChIKey is OTNOZELYEDJCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3/c9-8(10,11)7-3-1-2-6(4-7)5-13-14-12/h1-4H,5H2.
What are the key properties of 1-(azidomethyl)-3-(trifluoromethyl)benzene?
1-(azidomethyl)-3-(trifluoromethyl)benzene has a molecular weight of 201.15 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 21282668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).