2-azido-1-[2-(trifluoromethyl)phenyl]ethanone

C9H6F3N3O — CID 138973053

IUPAC2-azido-1-[2-(trifluoromethyl)phenyl]ethanone
SMILES[N-]=[N+]=NCC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)7-4-2-1-3-6(7)8(16)5-14-15-13/h1-4H,5H2
InChIKeyVMEUVAPHWWXVQR-UHFFFAOYSA-N
MW229.16 g/mol
LogP3.20
Rot. Bonds3

About 2-azido-1-[2-(trifluoromethyl)phenyl]ethanone

2-azido-1-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 138973053) has the molecular formula C9H6F3N3O and a molecular weight of 229.16 g/mol. Its IUPAC name is 2-azido-1-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-azido-1-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID138973053
Molecular FormulaC9H6F3N3O
Molecular Weight229.16 g/mol
Exact Mass229.05
IUPAC Name2-azido-1-[2-(trifluoromethyl)phenyl]ethanone
SMILES[N-]=[N+]=NCC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C9H6F3N3O/c10-9(11,12)7-4-2-1-3-6(7)8(16)5-14-15-13/h1-4H,5H2
InChIKeyVMEUVAPHWWXVQR-UHFFFAOYSA-N
XLogP3.20
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 53.20
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 2-azido-1-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-azido-1-[2-(trifluoromethyl)phenyl]ethanone (CID 138973053) is 2-azido-1-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-azido-1-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-azido-1-[2-(trifluoromethyl)phenyl]ethanone is [N-]=[N+]=NCC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-azido-1-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is VMEUVAPHWWXVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O/c10-9(11,12)7-4-2-1-3-6(7)8(16)5-14-15-13/h1-4H,5H2.
What are the key properties of 2-azido-1-[2-(trifluoromethyl)phenyl]ethanone?
2-azido-1-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 229.16 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 138973053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).