1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene

C15H13BrFI — CID 114029625

IUPAC1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene
SMILESCc1cccc(C(Br)Cc2ccccc2F)c1I
InChIInChI=1S/C15H13BrFI/c1-10-5-4-7-12(15(10)18)13(16)9-11-6-2-3-8-14(11)17/h2-8,13H,9H2,1H3
InChIKeyVSEARNVEOJNKQL-UHFFFAOYSA-N
MW419.08 g/mol
LogP5.42
Rot. Bonds3

About 1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene

1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene (PubChem CID 114029625) has the molecular formula C15H13BrFI and a molecular weight of 419.08 g/mol. Its IUPAC name is 1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene
PubChem CID114029625
Molecular FormulaC15H13BrFI
Molecular Weight419.08 g/mol
Exact Mass417.92
IUPAC Name1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene
SMILESCc1cccc(C(Br)Cc2ccccc2F)c1I
InChIInChI=1S/C15H13BrFI/c1-10-5-4-7-12(15(10)18)13(16)9-11-6-2-3-8-14(11)17/h2-8,13H,9H2,1H3
InChIKeyVSEARNVEOJNKQL-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.08
LogP ≤ 55.42
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

1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029621
2-[1-bromo-2-(2-fluorophenyl)ethyl]-1,3-difluorobenzene
CID 55224470
1-[1-chloro-2-(2-fluorophenyl)ethyl]-2-methylbenzene
CID 63543185
2-bromo-1-[1-bromo-2-(2-methylphenyl)ethyl]-3-methylbenzene
CID 114024046
2-(2-fluorophenyl)-N-methyl-1-(2-methylphenyl)ethanamine
CID 55026735
2-[1-bromo-2-(2-fluorophenyl)ethyl]-3,5-dimethylthiophene
CID 81158746
1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-methylnaphthalene
CID 81430334
2-[bromo-(2-iodo-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 114029491
1-[2-bromo-2-(2,3-dimethylphenyl)ethyl]naphthalene
CID 63544130
1-[2-bromo-2-(4-butylphenyl)ethyl]-2-fluorobenzene
CID 63440261
1-[1-bromo-2-(2-methoxyphenyl)ethyl]-2-chloro-3-fluorobenzene
CID 81461469
1-chloro-2-[2-chloro-2-(2-iodo-3-methylphenyl)ethyl]-3-fluorobenzene
CID 114029596

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene (CID 114029625) is 1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene is Cc1cccc(C(Br)Cc2ccccc2F)c1I.
What is the InChIKey of 1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene?
The InChIKey is VSEARNVEOJNKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFI/c1-10-5-4-7-12(15(10)18)13(16)9-11-6-2-3-8-14(11)17/h2-8,13H,9H2,1H3.
What are the key properties of 1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene?
1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene has a molecular weight of 419.08 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene is sourced from PubChem (CID 114029625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).