1-(4-azido-2,3,5-trifluorophenyl)-2-fluoroethanone

C8H3F4N3O — CID 90723321

IUPAC1-(4-azido-2,3,5-trifluorophenyl)-2-fluoroethanone
SMILES[N-]=[N+]=Nc1c(F)cc(C(=O)CF)c(F)c1F
InChIInChI=1S/C8H3F4N3O/c9-2-5(16)3-1-4(10)8(14-15-13)7(12)6(3)11/h1H,2H2
InChIKeyZDEMAQWIJREQPJ-UHFFFAOYSA-N
MW233.12 g/mol
LogP3.20
Rot. Bonds3

About 1-(4-azido-2,3,5-trifluorophenyl)-2-fluoroethanone

1-(4-azido-2,3,5-trifluorophenyl)-2-fluoroethanone (PubChem CID 90723321) has the molecular formula C8H3F4N3O and a molecular weight of 233.12 g/mol. Its IUPAC name is 1-(4-azido-2,3,5-trifluorophenyl)-2-fluoroethanone.

Molecular Properties

Compound Name1-(4-azido-2,3,5-trifluorophenyl)-2-fluoroethanone
PubChem CID90723321
Molecular FormulaC8H3F4N3O
Molecular Weight233.12 g/mol
Exact Mass233.02
IUPAC Name1-(4-azido-2,3,5-trifluorophenyl)-2-fluoroethanone
SMILES[N-]=[N+]=Nc1c(F)cc(C(=O)CF)c(F)c1F
InChIInChI=1S/C8H3F4N3O/c9-2-5(16)3-1-4(10)8(14-15-13)7(12)6(3)11/h1H,2H2
InChIKeyZDEMAQWIJREQPJ-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 ≤ 500233.12
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': 'halogenated_ring_1', '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-(4-azido-2,3,5-trifluorophenyl)-2-fluoroethanone?
The IUPAC name of 1-(4-azido-2,3,5-trifluorophenyl)-2-fluoroethanone (CID 90723321) is 1-(4-azido-2,3,5-trifluorophenyl)-2-fluoroethanone.
What is the SMILES notation for 1-(4-azido-2,3,5-trifluorophenyl)-2-fluoroethanone?
The canonical SMILES for 1-(4-azido-2,3,5-trifluorophenyl)-2-fluoroethanone is [N-]=[N+]=Nc1c(F)cc(C(=O)CF)c(F)c1F.
What is the InChIKey of 1-(4-azido-2,3,5-trifluorophenyl)-2-fluoroethanone?
The InChIKey is ZDEMAQWIJREQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4N3O/c9-2-5(16)3-1-4(10)8(14-15-13)7(12)6(3)11/h1H,2H2.
What are the key properties of 1-(4-azido-2,3,5-trifluorophenyl)-2-fluoroethanone?
1-(4-azido-2,3,5-trifluorophenyl)-2-fluoroethanone has a molecular weight of 233.12 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 1-(4-azido-2,3,5-trifluorophenyl)-2-fluoroethanone is sourced from PubChem (CID 90723321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).