2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one

C12H13BrFIO — CID 79771799

IUPAC2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one
SMILESCCCC(=O)C(Br)Cc1ccc(F)cc1I
InChIInChI=1S/C12H13BrFIO/c1-2-3-12(16)10(13)6-8-4-5-9(14)7-11(8)15/h4-5,7,10H,2-3,6H2,1H3
InChIKeyNKRLBLLYPMQTSI-UHFFFAOYSA-N
MW399.04 g/mol
LogP4.11
Rot. Bonds5

About 2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one

2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one (PubChem CID 79771799) has the molecular formula C12H13BrFIO and a molecular weight of 399.04 g/mol. Its IUPAC name is 2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one.

Molecular Properties

Compound Name2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one
PubChem CID79771799
Molecular FormulaC12H13BrFIO
Molecular Weight399.04 g/mol
Exact Mass397.92
IUPAC Name2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one
SMILESCCCC(=O)C(Br)Cc1ccc(F)cc1I
InChIInChI=1S/C12H13BrFIO/c1-2-3-12(16)10(13)6-8-4-5-9(14)7-11(8)15/h4-5,7,10H,2-3,6H2,1H3
InChIKeyNKRLBLLYPMQTSI-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.04
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-(2,5-difluorophenyl)hexan-3-one
CID 62395008
2-bromo-1-(3,5-difluorophenyl)hexan-3-one
CID 62393901
2-chloro-3-(4-fluoro-2-iodophenyl)propanamide
CID 104513260
2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one
CID 114043605
2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one
CID 65436247
2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one
CID 62393913
2-bromo-1-(2-bromo-6-chloro-4-fluorophenyl)hexan-3-one
CID 107616979
1-bromo-1-(4-fluoro-2-iodophenyl)propan-2-one
CID 130869021
2-bromo-3-(2,4-difluorophenyl)propanamide
CID 104512951
(3R)-3-bromoheptan-4-one
CID 86325268
1-(5-fluoro-2-methylphenyl)heptan-4-one
CID 105375483
2-bromo-1-(2,6-dibromo-4-methylphenyl)hexan-3-one
CID 55195228

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one?
The IUPAC name of 2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one (CID 79771799) is 2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one.
What is the SMILES notation for 2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one?
The canonical SMILES for 2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one is CCCC(=O)C(Br)Cc1ccc(F)cc1I.
What is the InChIKey of 2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one?
The InChIKey is NKRLBLLYPMQTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFIO/c1-2-3-12(16)10(13)6-8-4-5-9(14)7-11(8)15/h4-5,7,10H,2-3,6H2,1H3.
What are the key properties of 2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one?
2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one has a molecular weight of 399.04 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one is sourced from PubChem (CID 79771799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).