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

C16H15BrClF — CID 55199302

IUPAC4-bromo-1-[chloro-(4-propan-2-ylphenyl)methyl]-2-fluorobenzene
SMILESCC(C)c1ccc(C(Cl)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H15BrClF/c1-10(2)11-3-5-12(6-4-11)16(18)14-8-7-13(17)9-15(14)19/h3-10,16H,1-2H3
InChIKeyOCSXFJGKXRLYNF-UHFFFAOYSA-N
MW341.65 g/mol
LogP6.04
Rot. Bonds3

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

4-bromo-1-[chloro-(4-propan-2-ylphenyl)methyl]-2-fluorobenzene (PubChem CID 55199302) has the molecular formula C16H15BrClF and a molecular weight of 341.65 g/mol. Its IUPAC name is 4-bromo-1-[chloro-(4-propan-2-ylphenyl)methyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-[chloro-(4-propan-2-ylphenyl)methyl]-2-fluorobenzene
PubChem CID55199302
Molecular FormulaC16H15BrClF
Molecular Weight341.65 g/mol
Exact Mass340.00
IUPAC Name4-bromo-1-[chloro-(4-propan-2-ylphenyl)methyl]-2-fluorobenzene
SMILESCC(C)c1ccc(C(Cl)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H15BrClF/c1-10(2)11-3-5-12(6-4-11)16(18)14-8-7-13(17)9-15(14)19/h3-10,16H,1-2H3
InChIKeyOCSXFJGKXRLYNF-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.65
LogP ≤ 56.04
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 4-bromo-1-[chloro-(4-propan-2-ylphenyl)methyl]-2-fluorobenzene?
The IUPAC name of 4-bromo-1-[chloro-(4-propan-2-ylphenyl)methyl]-2-fluorobenzene (CID 55199302) is 4-bromo-1-[chloro-(4-propan-2-ylphenyl)methyl]-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-[chloro-(4-propan-2-ylphenyl)methyl]-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-[chloro-(4-propan-2-ylphenyl)methyl]-2-fluorobenzene is CC(C)c1ccc(C(Cl)c2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-bromo-1-[chloro-(4-propan-2-ylphenyl)methyl]-2-fluorobenzene?
The InChIKey is OCSXFJGKXRLYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClF/c1-10(2)11-3-5-12(6-4-11)16(18)14-8-7-13(17)9-15(14)19/h3-10,16H,1-2H3.
What are the key properties of 4-bromo-1-[chloro-(4-propan-2-ylphenyl)methyl]-2-fluorobenzene?
4-bromo-1-[chloro-(4-propan-2-ylphenyl)methyl]-2-fluorobenzene has a molecular weight of 341.65 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[chloro-(4-propan-2-ylphenyl)methyl]-2-fluorobenzene is sourced from PubChem (CID 55199302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).