2-bromo-5-(difluoromethyl)-1-iodo-3-methylbenzene

C8H6BrF2I — CID 171033403

IUPAC2-bromo-5-(difluoromethyl)-1-iodo-3-methylbenzene
SMILESCc1cc(C(F)F)cc(I)c1Br
InChIInChI=1S/C8H6BrF2I/c1-4-2-5(8(10)11)3-6(12)7(4)9/h2-3,8H,1H3
InChIKeySDDSQJXZXSHZBQ-UHFFFAOYSA-N
MW346.94 g/mol
LogP4.30
Rot. Bonds1

About 2-bromo-5-(difluoromethyl)-1-iodo-3-methylbenzene

2-bromo-5-(difluoromethyl)-1-iodo-3-methylbenzene (PubChem CID 171033403) has the molecular formula C8H6BrF2I and a molecular weight of 346.94 g/mol. Its IUPAC name is 2-bromo-5-(difluoromethyl)-1-iodo-3-methylbenzene.

Molecular Properties

Compound Name2-bromo-5-(difluoromethyl)-1-iodo-3-methylbenzene
PubChem CID171033403
Molecular FormulaC8H6BrF2I
Molecular Weight346.94 g/mol
Exact Mass345.87
IUPAC Name2-bromo-5-(difluoromethyl)-1-iodo-3-methylbenzene
SMILESCc1cc(C(F)F)cc(I)c1Br
InChIInChI=1S/C8H6BrF2I/c1-4-2-5(8(10)11)3-6(12)7(4)9/h2-3,8H,1H3
InChIKeySDDSQJXZXSHZBQ-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.94
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-iodo-5-methylbenzamide
CID 171033354
1-bromo-5-(difluoromethyl)-4-iodo-2-methylbenzene
CID 171033406
5-(difluoromethyl)-1-fluoro-2,3-dimethylbenzene
CID 130837151
3-bromo-6-(difluoromethyl)-2,4-diiodopyridine
CID 130100414
1-(4-bromo-3-fluoro-5-methylphenyl)ethanamine
CID 129130079
3-(difluoromethyl)-1-methylnaphthalene
CID 118018854
2-bromo-4-iodo-1,3,5-trimethylbenzene
CID 14317172
3-bromo-6-(difluoromethyl)-4-methyl-1H-pyridin-2-one
CID 130110117
2-bromo-3-(difluoromethyl)-6-iodo-4-methylpyridine
CID 119006944
2-bromo-3-(difluoromethyl)-5-iodo-6-methylpyridine
CID 118997432
1-[2-chloro-4-(difluoromethyl)-6-methylphenyl]ethanone
CID 171005887
(4-bromo-3,5-dimethylphenyl)-(3-fluoro-5-methylphenyl)methanol
CID 114329914

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(difluoromethyl)-1-iodo-3-methylbenzene?
The IUPAC name of 2-bromo-5-(difluoromethyl)-1-iodo-3-methylbenzene (CID 171033403) is 2-bromo-5-(difluoromethyl)-1-iodo-3-methylbenzene.
What is the SMILES notation for 2-bromo-5-(difluoromethyl)-1-iodo-3-methylbenzene?
The canonical SMILES for 2-bromo-5-(difluoromethyl)-1-iodo-3-methylbenzene is Cc1cc(C(F)F)cc(I)c1Br.
What is the InChIKey of 2-bromo-5-(difluoromethyl)-1-iodo-3-methylbenzene?
The InChIKey is SDDSQJXZXSHZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2I/c1-4-2-5(8(10)11)3-6(12)7(4)9/h2-3,8H,1H3.
What are the key properties of 2-bromo-5-(difluoromethyl)-1-iodo-3-methylbenzene?
2-bromo-5-(difluoromethyl)-1-iodo-3-methylbenzene has a molecular weight of 346.94 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(difluoromethyl)-1-iodo-3-methylbenzene is sourced from PubChem (CID 171033403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).