1-bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene

C15H13BrClF — CID 55224833

IUPAC1-bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene
SMILESCc1ccc(CC(Cl)c2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C15H13BrClF/c1-10-2-4-11(5-3-10)8-14(17)12-6-7-13(16)15(18)9-12/h2-7,9,14H,8H2,1H3
InChIKeyLVFWKWWXWQIKCT-UHFFFAOYSA-N
MW327.62 g/mol
LogP5.42
Rot. Bonds3

About 1-bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene

1-bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene (PubChem CID 55224833) has the molecular formula C15H13BrClF and a molecular weight of 327.62 g/mol. Its IUPAC name is 1-bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene
PubChem CID55224833
Molecular FormulaC15H13BrClF
Molecular Weight327.62 g/mol
Exact Mass325.99
IUPAC Name1-bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene
SMILESCc1ccc(CC(Cl)c2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C15H13BrClF/c1-10-2-4-11(5-3-10)8-14(17)12-6-7-13(16)15(18)9-12/h2-7,9,14H,8H2,1H3
InChIKeyLVFWKWWXWQIKCT-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 ≤ 500327.62
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene?
The IUPAC name of 1-bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene (CID 55224833) is 1-bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene?
The canonical SMILES for 1-bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene is Cc1ccc(CC(Cl)c2ccc(Br)c(F)c2)cc1.
What is the InChIKey of 1-bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene?
The InChIKey is LVFWKWWXWQIKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF/c1-10-2-4-11(5-3-10)8-14(17)12-6-7-13(16)15(18)9-12/h2-7,9,14H,8H2,1H3.
What are the key properties of 1-bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene?
1-bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene has a molecular weight of 327.62 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-bromo-4-[1-chloro-2-(4-methylphenyl)ethyl]-2-fluorobenzene is sourced from PubChem (CID 55224833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).