1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one

C9H8BrFINO — CID 167079696

IUPAC1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(NI)c(F)cc1Br
InChIInChI=1S/C9H8BrFINO/c1-5(14)2-6-3-9(13-12)8(11)4-7(6)10/h3-4,13H,2H2,1H3
InChIKeyUZHVMGIKNDRRMV-UHFFFAOYSA-N
MW371.98 g/mol
LogP3.48
Rot. Bonds3

About 1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one

1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one (PubChem CID 167079696) has the molecular formula C9H8BrFINO and a molecular weight of 371.98 g/mol. Its IUPAC name is 1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one
PubChem CID167079696
Molecular FormulaC9H8BrFINO
Molecular Weight371.98 g/mol
Exact Mass370.88
IUPAC Name1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(NI)c(F)cc1Br
InChIInChI=1S/C9H8BrFINO/c1-5(14)2-6-3-9(13-12)8(11)4-7(6)10/h3-4,13H,2H2,1H3
InChIKeyUZHVMGIKNDRRMV-UHFFFAOYSA-N
XLogP3.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.98
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-5-chloro-2-fluorophenyl)propan-2-one
CID 84807670
O-ethyl 2-(5-acetamido-2-bromo-4-fluorophenyl)ethanethioate
CID 139689956
1-(3-bromo-2,4,5-trifluorophenyl)propan-2-one
CID 117115023
O-propyl 2-[2-bromo-5-(butanoylamino)-4-fluorophenyl]ethanethioate
CID 139689897
1-(4-bromo-6-fluoro-2-hydroxy-3-methoxyphenyl)propan-2-one
CID 84714597
1-(3-bromo-2-fluoro-5-methylphenyl)propan-2-one
CID 84704825
2-(2-bromo-5-chloro-4-fluorophenyl)acetic acid
CID 68614790
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one
CID 118830117
1-(3-bromo-2,5-dimethoxyphenyl)propan-2-one
CID 83903980
N-[2-(aminomethyl)-5-bromo-4-fluorophenyl]acetamide
CID 150744639
ethyl 2-(2-bromo-4-fluoro-5-methylphenyl)acetate
CID 171033782

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one?
The IUPAC name of 1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one (CID 167079696) is 1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one.
What is the SMILES notation for 1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one?
The canonical SMILES for 1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one is CC(=O)Cc1cc(NI)c(F)cc1Br.
What is the InChIKey of 1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one?
The InChIKey is UZHVMGIKNDRRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFINO/c1-5(14)2-6-3-9(13-12)8(11)4-7(6)10/h3-4,13H,2H2,1H3.
What are the key properties of 1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one?
1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one has a molecular weight of 371.98 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-fluoro-5-(iodoamino)phenyl]propan-2-one is sourced from PubChem (CID 167079696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).