1-(4-azido-2,3,5,6-tetrafluorophenyl)ethanone

C8H3F4N3O — CID 9497652

IUPAC1-(4-azido-2,3,5,6-tetrafluorophenyl)ethanone
SMILESCC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C8H3F4N3O/c1-2(16)3-4(9)6(11)8(14-15-13)7(12)5(3)10/h1H3
InChIKeySVEVUAKQURHETO-UHFFFAOYSA-N
MW233.12 g/mol
LogP3.39
Rot. Bonds2

About 1-(4-azido-2,3,5,6-tetrafluorophenyl)ethanone

1-(4-azido-2,3,5,6-tetrafluorophenyl)ethanone (PubChem CID 9497652) has the molecular formula C8H3F4N3O and a molecular weight of 233.12 g/mol. Its IUPAC name is 1-(4-azido-2,3,5,6-tetrafluorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-azido-2,3,5,6-tetrafluorophenyl)ethanone
PubChem CID9497652
Molecular FormulaC8H3F4N3O
Molecular Weight233.12 g/mol
Exact Mass233.02
IUPAC Name1-(4-azido-2,3,5,6-tetrafluorophenyl)ethanone
SMILESCC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C8H3F4N3O/c1-2(16)3-4(9)6(11)8(14-15-13)7(12)5(3)10/h1H3
InChIKeySVEVUAKQURHETO-UHFFFAOYSA-N
XLogP3.39
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 53.39
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-2,3,5,6-tetrafluorophenyl)ethanone?
The IUPAC name of 1-(4-azido-2,3,5,6-tetrafluorophenyl)ethanone (CID 9497652) is 1-(4-azido-2,3,5,6-tetrafluorophenyl)ethanone.
What is the SMILES notation for 1-(4-azido-2,3,5,6-tetrafluorophenyl)ethanone?
The canonical SMILES for 1-(4-azido-2,3,5,6-tetrafluorophenyl)ethanone is CC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.
What is the InChIKey of 1-(4-azido-2,3,5,6-tetrafluorophenyl)ethanone?
The InChIKey is SVEVUAKQURHETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4N3O/c1-2(16)3-4(9)6(11)8(14-15-13)7(12)5(3)10/h1H3.
What are the key properties of 1-(4-azido-2,3,5,6-tetrafluorophenyl)ethanone?
1-(4-azido-2,3,5,6-tetrafluorophenyl)ethanone has a molecular weight of 233.12 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azido-2,3,5,6-tetrafluorophenyl)ethanone is sourced from PubChem (CID 9497652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).