1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene

C14H11BrClF — CID 106862999

IUPAC1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene
SMILESCc1ccc(C(Br)c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C14H11BrClF/c1-9-2-7-12(13(16)8-9)14(15)10-3-5-11(17)6-4-10/h2-8,14H,1H3
InChIKeyGSIWGRVGBBTVKA-UHFFFAOYSA-N
MW313.60 g/mol
LogP5.27
Rot. Bonds2

About 1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene

1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene (PubChem CID 106862999) has the molecular formula C14H11BrClF and a molecular weight of 313.60 g/mol. Its IUPAC name is 1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene
PubChem CID106862999
Molecular FormulaC14H11BrClF
Molecular Weight313.60 g/mol
Exact Mass311.97
IUPAC Name1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene
SMILESCc1ccc(C(Br)c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C14H11BrClF/c1-9-2-7-12(13(16)8-9)14(15)10-3-5-11(17)6-4-10/h2-8,14H,1H3
InChIKeyGSIWGRVGBBTVKA-UHFFFAOYSA-N
XLogP5.27
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 ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene
CID 106863049
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-methylbenzene
CID 106863207
1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene
CID 106863055
1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene
CID 63440141
1-[bromo-(4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63437391
1-[bromo-(4-methylphenyl)methyl]-4-chloro-2-fluorobenzene
CID 63437001
1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 55197646
2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879876
4-[bromo-(4-fluorophenyl)methyl]-1,2-dichlorobenzene
CID 63437327
5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 106863093
1-[bromo-(2-chloro-4-methylphenyl)methyl]-4-chloronaphthalene
CID 106863195
1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene
CID 55198751

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene?
The IUPAC name of 1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene (CID 106862999) is 1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene.
What is the SMILES notation for 1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene?
The canonical SMILES for 1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene is Cc1ccc(C(Br)c2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene?
The InChIKey is GSIWGRVGBBTVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF/c1-9-2-7-12(13(16)8-9)14(15)10-3-5-11(17)6-4-10/h2-8,14H,1H3.
What are the key properties of 1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene?
1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene has a molecular weight of 313.60 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene is sourced from PubChem (CID 106862999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).