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

C8H4BrF4NO — CID 142253846

IUPAC1-(4-amino-2,3,5,6-tetrafluorophenyl)-2-bromoethanone
SMILESNc1c(F)c(F)c(C(=O)CBr)c(F)c1F
InChIInChI=1S/C8H4BrF4NO/c9-1-2(15)3-4(10)6(12)8(14)7(13)5(3)11/h1,14H2
InChIKeyVSHINUXSAXWUPJ-UHFFFAOYSA-N
MW286.02 g/mol
LogP2.40
Rot. Bonds2

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

1-(4-amino-2,3,5,6-tetrafluorophenyl)-2-bromoethanone (PubChem CID 142253846) has the molecular formula C8H4BrF4NO and a molecular weight of 286.02 g/mol. Its IUPAC name is 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2-bromoethanone.

Molecular Properties

Compound Name1-(4-amino-2,3,5,6-tetrafluorophenyl)-2-bromoethanone
PubChem CID142253846
Molecular FormulaC8H4BrF4NO
Molecular Weight286.02 g/mol
Exact Mass284.94
IUPAC Name1-(4-amino-2,3,5,6-tetrafluorophenyl)-2-bromoethanone
SMILESNc1c(F)c(F)c(C(=O)CBr)c(F)c1F
InChIInChI=1S/C8H4BrF4NO/c9-1-2(15)3-4(10)6(12)8(14)7(13)5(3)11/h1,14H2
InChIKeyVSHINUXSAXWUPJ-UHFFFAOYSA-N
XLogP2.40
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.02
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-2,3,5,6-tetrafluorophenyl)-2-bromoethanone?
The IUPAC name of 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2-bromoethanone (CID 142253846) is 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2-bromoethanone.
What is the SMILES notation for 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2-bromoethanone?
The canonical SMILES for 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2-bromoethanone is Nc1c(F)c(F)c(C(=O)CBr)c(F)c1F.
What is the InChIKey of 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2-bromoethanone?
The InChIKey is VSHINUXSAXWUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF4NO/c9-1-2(15)3-4(10)6(12)8(14)7(13)5(3)11/h1,14H2.
What are the key properties of 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2-bromoethanone?
1-(4-amino-2,3,5,6-tetrafluorophenyl)-2-bromoethanone has a molecular weight of 286.02 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,3,5,6-tetrafluorophenyl)-2-bromoethanone is sourced from PubChem (CID 142253846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).