1-(4-amino-2-bromo-5-fluorophenyl)-2-chloroethanone

C8H6BrClFNO — CID 171016614

IUPAC1-(4-amino-2-bromo-5-fluorophenyl)-2-chloroethanone
SMILESNc1cc(Br)c(C(=O)CCl)cc1F
InChIInChI=1S/C8H6BrClFNO/c9-5-2-7(12)6(11)1-4(5)8(13)3-10/h1-2H,3,12H2
InChIKeyDLSRKWQVFLBLCY-UHFFFAOYSA-N
MW266.50 g/mol
LogP2.59
Rot. Bonds2

About 1-(4-amino-2-bromo-5-fluorophenyl)-2-chloroethanone

1-(4-amino-2-bromo-5-fluorophenyl)-2-chloroethanone (PubChem CID 171016614) has the molecular formula C8H6BrClFNO and a molecular weight of 266.50 g/mol. Its IUPAC name is 1-(4-amino-2-bromo-5-fluorophenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(4-amino-2-bromo-5-fluorophenyl)-2-chloroethanone
PubChem CID171016614
Molecular FormulaC8H6BrClFNO
Molecular Weight266.50 g/mol
Exact Mass264.93
IUPAC Name1-(4-amino-2-bromo-5-fluorophenyl)-2-chloroethanone
SMILESNc1cc(Br)c(C(=O)CCl)cc1F
InChIInChI=1S/C8H6BrClFNO/c9-5-2-7(12)6(11)1-4(5)8(13)3-10/h1-2H,3,12H2
InChIKeyDLSRKWQVFLBLCY-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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-(2-amino-5-bromo-4-fluorophenyl)-2-chloroethanone
CID 167472486
1-(4-amino-5-fluoro-2-methylphenyl)-2-chloroethanone
CID 171018097
1-(4-bromo-2-fluoro-5-hydroxyphenyl)-2-chloroethanone
CID 131118712
1-(2-bromo-4-chlorophenyl)-2-chloroethanone
CID 103693977
1-(4-amino-2-chloro-5-fluorophenyl)-2-bromoethanone
CID 171021855
1-(4-amino-2-fluorophenyl)-2-chloroethanone;ethane
CID 142097721
1-(4-bromo-2-fluoro-5-methylphenyl)-2-chloroethanone
CID 131292332
1-(2-bromo-4-chloro-5-methylphenyl)-2-chloroethanone
CID 83988426
5-amino-2-bromo-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzamide
CID 62815256
N-(2-acetamidoethyl)-5-amino-2-bromo-4-fluorobenzamide
CID 55118573
1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone
CID 169433412
5-amino-2-bromo-N-ethyl-4-fluorobenzamide
CID 62831065

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-bromo-5-fluorophenyl)-2-chloroethanone?
The IUPAC name of 1-(4-amino-2-bromo-5-fluorophenyl)-2-chloroethanone (CID 171016614) is 1-(4-amino-2-bromo-5-fluorophenyl)-2-chloroethanone.
What is the SMILES notation for 1-(4-amino-2-bromo-5-fluorophenyl)-2-chloroethanone?
The canonical SMILES for 1-(4-amino-2-bromo-5-fluorophenyl)-2-chloroethanone is Nc1cc(Br)c(C(=O)CCl)cc1F.
What is the InChIKey of 1-(4-amino-2-bromo-5-fluorophenyl)-2-chloroethanone?
The InChIKey is DLSRKWQVFLBLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClFNO/c9-5-2-7(12)6(11)1-4(5)8(13)3-10/h1-2H,3,12H2.
What are the key properties of 1-(4-amino-2-bromo-5-fluorophenyl)-2-chloroethanone?
1-(4-amino-2-bromo-5-fluorophenyl)-2-chloroethanone has a molecular weight of 266.50 g/mol, XLogP of 2.59, 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-bromo-5-fluorophenyl)-2-chloroethanone is sourced from PubChem (CID 171016614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).