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

C8H2BrF4N3O — CID 14642570

IUPAC1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)CBr)c(F)c1F
InChIInChI=1S/C8H2BrF4N3O/c9-1-2(17)3-4(10)6(12)8(15-16-14)7(13)5(3)11/h1H2
InChIKeyPYFSFBQNSKWNGF-UHFFFAOYSA-N
MW312.02 g/mol
LogP3.76
Rot. Bonds3

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

1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone (PubChem CID 14642570) has the molecular formula C8H2BrF4N3O and a molecular weight of 312.02 g/mol. Its IUPAC name is 1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone.

Molecular Properties

Compound Name1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone
PubChem CID14642570
Molecular FormulaC8H2BrF4N3O
Molecular Weight312.02 g/mol
Exact Mass310.93
IUPAC Name1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)CBr)c(F)c1F
InChIInChI=1S/C8H2BrF4N3O/c9-1-2(17)3-4(10)6(12)8(15-16-14)7(13)5(3)11/h1H2
InChIKeyPYFSFBQNSKWNGF-UHFFFAOYSA-N
XLogP3.76
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.02
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone?
The IUPAC name of 1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone (CID 14642570) is 1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone.
What is the SMILES notation for 1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone?
The canonical SMILES for 1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone is [N-]=[N+]=Nc1c(F)c(F)c(C(=O)CBr)c(F)c1F.
What is the InChIKey of 1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone?
The InChIKey is PYFSFBQNSKWNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrF4N3O/c9-1-2(17)3-4(10)6(12)8(15-16-14)7(13)5(3)11/h1H2.
What are the key properties of 1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone?
1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone has a molecular weight of 312.02 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azido-2,3,5,6-tetrafluorophenyl)-2-bromoethanone is sourced from PubChem (CID 14642570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).