1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene

C14H9Br2F2I — CID 114026478

IUPAC1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene
SMILESFc1cccc(F)c1CC(Br)c1cc(I)ccc1Br
InChIInChI=1S/C14H9Br2F2I/c15-11-5-4-8(19)6-9(11)12(16)7-10-13(17)2-1-3-14(10)18/h1-6,12H,7H2
InChIKeyDJTUGQUPYBGHBH-UHFFFAOYSA-N
MW501.93 g/mol
LogP6.01
Rot. Bonds3

About 1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene

1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene (PubChem CID 114026478) has the molecular formula C14H9Br2F2I and a molecular weight of 501.93 g/mol. Its IUPAC name is 1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene.

Molecular Properties

Compound Name1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene
PubChem CID114026478
Molecular FormulaC14H9Br2F2I
Molecular Weight501.93 g/mol
Exact Mass499.81
IUPAC Name1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene
SMILESFc1cccc(F)c1CC(Br)c1cc(I)ccc1Br
InChIInChI=1S/C14H9Br2F2I/c15-11-5-4-8(19)6-9(11)12(16)7-10-13(17)2-1-3-14(10)18/h1-6,12H,7H2
InChIKeyDJTUGQUPYBGHBH-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.93
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene 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

2,4-dibromo-1-[1-bromo-2-(2,6-difluorophenyl)ethyl]benzene
CID 107958068
1-(2-bromo-5-iodophenyl)-2-(2-fluorophenyl)ethanamine
CID 114026947
2-[2-bromo-2-(2-bromo-5-iodophenyl)ethyl]-3-methylpyridine
CID 114026722
[(2-bromo-5-iodophenyl)-(2,3-difluorophenyl)methyl]hydrazine
CID 114027355
2-bromo-1-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-4-fluorobenzene
CID 63518826
3-bromo-5-[1-bromo-2-(2,6-difluorophenyl)ethyl]-2-chlorothiophene
CID 102836863
1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 114026323
1-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-2,4-dichlorobenzene
CID 63444214
1-bromo-2-[1-chloro-2-(3-chlorophenyl)ethyl]-4-iodobenzene
CID 114026446
1-(3-bromo-2-fluorophenyl)-2-(2,6-difluorophenyl)ethanamine
CID 106647905
(1S)-1-(2-bromo-5-iodophenyl)propan-1-amine
CID 130713970
1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2,6-difluorophenyl)ethanamine
CID 106764407

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene?
The IUPAC name of 1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene (CID 114026478) is 1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene.
What is the SMILES notation for 1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene?
The canonical SMILES for 1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene is Fc1cccc(F)c1CC(Br)c1cc(I)ccc1Br.
What is the InChIKey of 1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene?
The InChIKey is DJTUGQUPYBGHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2F2I/c15-11-5-4-8(19)6-9(11)12(16)7-10-13(17)2-1-3-14(10)18/h1-6,12H,7H2.
What are the key properties of 1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene?
1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene has a molecular weight of 501.93 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[1-bromo-2-(2,6-difluorophenyl)ethyl]-4-iodobenzene is sourced from PubChem (CID 114026478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).