2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone

C8H6BrClFNO — CID 84807929

IUPAC2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone
SMILESNCC(=O)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C8H6BrClFNO/c9-5-2-7(11)4(1-6(5)10)8(13)3-12/h1-2H,3,12H2
InChIKeyRYMZHHDGWKUPTO-UHFFFAOYSA-N
MW266.50 g/mol
LogP2.38
Rot. Bonds2

About 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone

2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone (PubChem CID 84807929) has the molecular formula C8H6BrClFNO and a molecular weight of 266.50 g/mol. Its IUPAC name is 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone
PubChem CID84807929
Molecular FormulaC8H6BrClFNO
Molecular Weight266.50 g/mol
Exact Mass264.93
IUPAC Name2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone
SMILESNCC(=O)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C8H6BrClFNO/c9-5-2-7(11)4(1-6(5)10)8(13)3-12/h1-2H,3,12H2
InChIKeyRYMZHHDGWKUPTO-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone?
The IUPAC name of 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone (CID 84807929) is 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone.
What is the SMILES notation for 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone?
The canonical SMILES for 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone is NCC(=O)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone?
The InChIKey is RYMZHHDGWKUPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClFNO/c9-5-2-7(11)4(1-6(5)10)8(13)3-12/h1-2H,3,12H2.
What are the key properties of 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone?
2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone has a molecular weight of 266.50 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)ethanone is sourced from PubChem (CID 84807929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).