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

C14H11BrClF — CID 55197920

IUPAC1-bromo-4-[chloro-(4-methylphenyl)methyl]-2-fluorobenzene
SMILESCc1ccc(C(Cl)c2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C14H11BrClF/c1-9-2-4-10(5-3-9)14(16)11-6-7-12(15)13(17)8-11/h2-8,14H,1H3
InChIKeyAEIZXJWHFNFVCP-UHFFFAOYSA-N
MW313.60 g/mol
LogP5.22
Rot. Bonds2

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

1-bromo-4-[chloro-(4-methylphenyl)methyl]-2-fluorobenzene (PubChem CID 55197920) has the molecular formula C14H11BrClF and a molecular weight of 313.60 g/mol. Its IUPAC name is 1-bromo-4-[chloro-(4-methylphenyl)methyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[chloro-(4-methylphenyl)methyl]-2-fluorobenzene
PubChem CID55197920
Molecular FormulaC14H11BrClF
Molecular Weight313.60 g/mol
Exact Mass311.97
IUPAC Name1-bromo-4-[chloro-(4-methylphenyl)methyl]-2-fluorobenzene
SMILESCc1ccc(C(Cl)c2ccc(Br)c(F)c2)cc1
InChIInChI=1S/C14H11BrClF/c1-9-2-4-10(5-3-9)14(16)11-6-7-12(15)13(17)8-11/h2-8,14H,1H3
InChIKeyAEIZXJWHFNFVCP-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.60
LogP ≤ 55.22
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-[chloro-(4-methylphenyl)methyl]-2-fluorobenzene?
The IUPAC name of 1-bromo-4-[chloro-(4-methylphenyl)methyl]-2-fluorobenzene (CID 55197920) is 1-bromo-4-[chloro-(4-methylphenyl)methyl]-2-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[chloro-(4-methylphenyl)methyl]-2-fluorobenzene?
The canonical SMILES for 1-bromo-4-[chloro-(4-methylphenyl)methyl]-2-fluorobenzene is Cc1ccc(C(Cl)c2ccc(Br)c(F)c2)cc1.
What is the InChIKey of 1-bromo-4-[chloro-(4-methylphenyl)methyl]-2-fluorobenzene?
The InChIKey is AEIZXJWHFNFVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF/c1-9-2-4-10(5-3-9)14(16)11-6-7-12(15)13(17)8-11/h2-8,14H,1H3.
What are the key properties of 1-bromo-4-[chloro-(4-methylphenyl)methyl]-2-fluorobenzene?
1-bromo-4-[chloro-(4-methylphenyl)methyl]-2-fluorobenzene has a molecular weight of 313.60 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[chloro-(4-methylphenyl)methyl]-2-fluorobenzene is sourced from PubChem (CID 55197920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).