2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene

C13H7BrF3I — CID 63438762

IUPAC2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene
SMILESFc1cc(F)c(C(Br)c2ccc(I)cc2)c(F)c1
InChIInChI=1S/C13H7BrF3I/c14-13(7-1-3-9(18)4-2-7)12-10(16)5-8(15)6-11(12)17/h1-6,13H
InChIKeyFEQOFQZEWQOULE-UHFFFAOYSA-N
MW427.00 g/mol
LogP5.19
Rot. Bonds2

About 2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene

2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene (PubChem CID 63438762) has the molecular formula C13H7BrF3I and a molecular weight of 427.00 g/mol. Its IUPAC name is 2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene
PubChem CID63438762
Molecular FormulaC13H7BrF3I
Molecular Weight427.00 g/mol
Exact Mass425.87
IUPAC Name2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene
SMILESFc1cc(F)c(C(Br)c2ccc(I)cc2)c(F)c1
InChIInChI=1S/C13H7BrF3I/c14-13(7-1-3-9(18)4-2-7)12-10(16)5-8(15)6-11(12)17/h1-6,13H
InChIKeyFEQOFQZEWQOULE-UHFFFAOYSA-N
XLogP5.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.00
LogP ≤ 55.19
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'}

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Related Compounds

(4-iodophenyl)-(2,4,6-trifluorophenyl)methanamine
CID 43124899
2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 63438556
2-[bromo-(4-fluorophenyl)methyl]-1,3-difluorobenzene
CID 61086298
2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 114029491
phosphane;1,3,5-trifluoro-2-iodobenzene
CID 175314660
2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880016
2-[bromo-(2,4,6-trifluorophenyl)methyl]furan
CID 61097897
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 55200409
3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 65100639
2-[bromo-(3,4-difluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435376
1-[bromo-(4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63437391
4-[bromo-(4-fluorophenyl)methyl]-2-iodothiophene
CID 79683828

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene?
The IUPAC name of 2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene (CID 63438762) is 2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene?
The canonical SMILES for 2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene is Fc1cc(F)c(C(Br)c2ccc(I)cc2)c(F)c1.
What is the InChIKey of 2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene?
The InChIKey is FEQOFQZEWQOULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3I/c14-13(7-1-3-9(18)4-2-7)12-10(16)5-8(15)6-11(12)17/h1-6,13H.
What are the key properties of 2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene?
2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene has a molecular weight of 427.00 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene is sourced from PubChem (CID 63438762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).