2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)propan-1-one

C9H8BrClFNO — CID 84811953

IUPAC2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)propan-1-one
SMILESCC(N)C(=O)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C9H8BrClFNO/c1-4(13)9(14)5-2-7(11)6(10)3-8(5)12/h2-4H,13H2,1H3
InChIKeyXSSUUPAJYAAKOH-UHFFFAOYSA-N
MW280.52 g/mol
LogP2.77
Rot. Bonds2

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

2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)propan-1-one (PubChem CID 84811953) has the molecular formula C9H8BrClFNO and a molecular weight of 280.52 g/mol. Its IUPAC name is 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)propan-1-one
PubChem CID84811953
Molecular FormulaC9H8BrClFNO
Molecular Weight280.52 g/mol
Exact Mass278.95
IUPAC Name2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)propan-1-one
SMILESCC(N)C(=O)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C9H8BrClFNO/c1-4(13)9(14)5-2-7(11)6(10)3-8(5)12/h2-4H,13H2,1H3
InChIKeyXSSUUPAJYAAKOH-UHFFFAOYSA-N
XLogP2.77
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.52
LogP ≤ 52.77
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)propan-1-one?
The IUPAC name of 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)propan-1-one (CID 84811953) is 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)propan-1-one.
What is the SMILES notation for 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)propan-1-one?
The canonical SMILES for 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)propan-1-one is CC(N)C(=O)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)propan-1-one?
The InChIKey is XSSUUPAJYAAKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClFNO/c1-4(13)9(14)5-2-7(11)6(10)3-8(5)12/h2-4H,13H2,1H3.
What are the key properties of 2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)propan-1-one?
2-amino-1-(4-bromo-5-chloro-2-fluorophenyl)propan-1-one has a molecular weight of 280.52 g/mol, XLogP of 2.77, 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)propan-1-one is sourced from PubChem (CID 84811953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).