2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene

C14H9BrF3I — CID 114029491

IUPAC2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
SMILESCc1cccc(C(Br)c2c(F)cc(F)cc2F)c1I
InChIInChI=1S/C14H9BrF3I/c1-7-3-2-4-9(14(7)19)13(15)12-10(17)5-8(16)6-11(12)18/h2-6,13H,1H3
InChIKeyOWZCGTUNROIXFA-UHFFFAOYSA-N
MW441.03 g/mol
LogP5.50
Rot. Bonds2

About 2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene

2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene (PubChem CID 114029491) has the molecular formula C14H9BrF3I and a molecular weight of 441.03 g/mol. Its IUPAC name is 2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
PubChem CID114029491
Molecular FormulaC14H9BrF3I
Molecular Weight441.03 g/mol
Exact Mass439.89
IUPAC Name2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
SMILESCc1cccc(C(Br)c2c(F)cc(F)cc2F)c1I
InChIInChI=1S/C14H9BrF3I/c1-7-3-2-4-9(14(7)19)13(15)12-10(17)5-8(16)6-11(12)18/h2-6,13H,1H3
InChIKeyOWZCGTUNROIXFA-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.03
LogP ≤ 55.50
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

2-[bromo-(2-fluoro-3-methylphenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 81476978
3-[bromo-(2,4,6-trifluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 65100639
1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029625
2-[bromo-(4-iodophenyl)methyl]-1,3,5-trifluorobenzene
CID 63438762
[(2,5-difluorophenyl)-(2-iodo-3-methylphenyl)methyl]hydrazine
CID 114030552
2-[bromo-(2-iodophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63434807
1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene
CID 114029495
2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 114029530
(2-chloro-6-fluorophenyl)-(2-iodo-3-methylphenyl)methanamine
CID 114275416
2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene
CID 65100839
2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 63438556
2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880012

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene?
The IUPAC name of 2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene (CID 114029491) is 2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene?
The canonical SMILES for 2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene is Cc1cccc(C(Br)c2c(F)cc(F)cc2F)c1I.
What is the InChIKey of 2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene?
The InChIKey is OWZCGTUNROIXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3I/c1-7-3-2-4-9(14(7)19)13(15)12-10(17)5-8(16)6-11(12)18/h2-6,13H,1H3.
What are the key properties of 2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene?
2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene has a molecular weight of 441.03 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene is sourced from PubChem (CID 114029491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).