1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone

C8H6BrClFNO — CID 171021855

IUPAC1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone
SMILESNc1cc(Cl)c(C(=O)CBr)cc1F
InChIInChI=1S/C8H6BrClFNO/c9-3-8(13)4-1-6(11)7(12)2-5(4)10/h1-2H,3,12H2
InChIKeyABGYWMDGSNOUDL-UHFFFAOYSA-N
MW266.50 g/mol
LogP2.64
Rot. Bonds2

About 1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone

1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone (PubChem CID 171021855) has the molecular formula C8H6BrClFNO and a molecular weight of 266.50 g/mol. Its IUPAC name is 1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone.

Molecular Properties

Compound Name1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone
PubChem CID171021855
Molecular FormulaC8H6BrClFNO
Molecular Weight266.50 g/mol
Exact Mass264.93
IUPAC Name1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone
SMILESNc1cc(Cl)c(C(=O)CBr)cc1F
InChIInChI=1S/C8H6BrClFNO/c9-3-8(13)4-1-6(11)7(12)2-5(4)10/h1-2H,3,12H2
InChIKeyABGYWMDGSNOUDL-UHFFFAOYSA-N
XLogP2.64
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.50
LogP ≤ 52.64
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'}

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Related Compounds

1-(4-amino-2,5-dichlorophenyl)-2-bromoethanone
CID 171013966
2-bromo-1-(2-chloro-5-fluoro-4-iodophenyl)ethanone
CID 171004382
1-(2-amino-3-chloro-5-fluorophenyl)-2-bromoethanone
CID 171021726
1-(2-amino-4-bromo-5-chlorophenyl)-2-bromoethanone
CID 171011811
2-bromo-1-(4-chloro-2-fluorophenyl)ethanone
CID 22121443
1-(4-amino-2-bromo-5-fluorophenyl)-2-chloroethanone
CID 171016614
1-(2-amino-3,5-difluorophenyl)-2-bromoethanone
CID 171017638
1-(3-amino-2-chloro-5-methylphenyl)-2-bromoethanone
CID 171022435
1-(5-amino-3-chloro-2-hydroxyphenyl)-2-bromoethanone
CID 171022602
1-[4-amino-2-fluoro-5-(oxidoamino)phenyl]-2-bromoethanone
CID 163610745
1-(5-amino-2-fluoro-4-methoxyphenyl)-2-bromoethanone
CID 171018288
(2-amino-4,5-difluorophenyl)-(2-chloro-4,5-difluorophenyl)methanone
CID 107477775

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone?
The IUPAC name of 1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone (CID 171021855) is 1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone.
What is the SMILES notation for 1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone?
The canonical SMILES for 1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone is Nc1cc(Cl)c(C(=O)CBr)cc1F.
What is the InChIKey of 1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone?
The InChIKey is ABGYWMDGSNOUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClFNO/c9-3-8(13)4-1-6(11)7(12)2-5(4)10/h1-2H,3,12H2.
What are the key properties of 1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone?
1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone has a molecular weight of 266.50 g/mol, XLogP of 2.64, 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-chloro-5-fluorophenyl)-2-bromoethanone is sourced from PubChem (CID 171021855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).