2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene

C8H3BrF5I — CID 171002749

IUPAC2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene
SMILESFC(F)c1ccc(I)c(C(F)(F)F)c1Br
InChIInChI=1S/C8H3BrF5I/c9-6-3(7(10)11)1-2-4(15)5(6)8(12,13)14/h1-2,7H
InChIKeyZBGQVRKUZWWACU-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.01
Rot. Bonds1

About 2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene

2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene (PubChem CID 171002749) has the molecular formula C8H3BrF5I and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene
PubChem CID171002749
Molecular FormulaC8H3BrF5I
Molecular Weight400.91 g/mol
Exact Mass399.84
IUPAC Name2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene
SMILESFC(F)c1ccc(I)c(C(F)(F)F)c1Br
InChIInChI=1S/C8H3BrF5I/c9-6-3(7(10)11)1-2-4(15)5(6)8(12,13)14/h1-2,7H
InChIKeyZBGQVRKUZWWACU-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.01
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

2-bromo-1-(bromomethyl)-4-iodo-3-(trifluoromethyl)benzene
CID 171002696
2-bromo-4-iodo-3-(trifluoromethyl)benzamide
CID 171002470
1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene
CID 171001498
3-bromo-4-iodo-2-(trifluoromethyl)aniline
CID 130699155
4-bromo-2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethyl)pyridine
CID 130070201
1-(difluoromethoxy)-4-iodo-2,3-bis(trifluoromethyl)benzene
CID 134638325
1,2-dibromo-3-(difluoromethyl)benzene
CID 46311693
3-bromo-1-chloro-4-(difluoromethyl)-2-fluorobenzene
CID 118542468
[6-bromo-3-iodo-2-(trifluoromethyl)phenyl]methanamine
CID 171019356
1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene
CID 166637898
4-iodo-2,3-bis(trifluoromethyl)aniline
CID 119023221
3-(difluoromethyl)-2,6-diiodophenol
CID 118999286

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene (CID 171002749) is 2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene is FC(F)c1ccc(I)c(C(F)(F)F)c1Br.
What is the InChIKey of 2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene?
The InChIKey is ZBGQVRKUZWWACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF5I/c9-6-3(7(10)11)1-2-4(15)5(6)8(12,13)14/h1-2,7H.
What are the key properties of 2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene?
2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene has a molecular weight of 400.91 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(difluoromethyl)-4-iodo-3-(trifluoromethyl)benzene is sourced from PubChem (CID 171002749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).