1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene

C15H12BrCl2F — CID 115484618

IUPAC1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene
SMILESCc1cc(Cl)c(C(Cl)c2cc(Br)ccc2F)cc1C
InChIInChI=1S/C15H12BrCl2F/c1-8-5-11(13(17)6-9(8)2)15(18)12-7-10(16)3-4-14(12)19/h3-7,15H,1-2H3
InChIKeyZYAUYKRSHJGRJQ-UHFFFAOYSA-N
MW362.07 g/mol
LogP6.19
Rot. Bonds2

About 1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene

1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene (PubChem CID 115484618) has the molecular formula C15H12BrCl2F and a molecular weight of 362.07 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene
PubChem CID115484618
Molecular FormulaC15H12BrCl2F
Molecular Weight362.07 g/mol
Exact Mass359.95
IUPAC Name1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene
SMILESCc1cc(Cl)c(C(Cl)c2cc(Br)ccc2F)cc1C
InChIInChI=1S/C15H12BrCl2F/c1-8-5-11(13(17)6-9(8)2)15(18)12-7-10(16)3-4-14(12)19/h3-7,15H,1-2H3
InChIKeyZYAUYKRSHJGRJQ-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.07
LogP ≤ 56.19
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-chloro-2-[chloro-(2,6-difluoro-3-methylphenyl)methyl]-4,5-dimethylbenzene
CID 82816424
4-bromo-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-fluorobenzene
CID 63434154
1-[bromo-(5-bromo-2-methylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319646
1-[(5-bromo-2-chlorophenyl)-chloromethyl]-2,4-dichlorobenzene
CID 63444065
1-[bromo-(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050980
1-[chloro-(2-chloro-4-methylphenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 106863202
1-chloro-2-[chloro-(4-chlorophenyl)methyl]-4,5-dimethylbenzene
CID 113319612
1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81051365
1-[(2-bromo-5-methylphenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81116914
1-[(5-bromo-2-iodophenyl)-chloromethyl]-2,5-difluoro-4-methylbenzene
CID 114033442
1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81051129
1-(5-bromo-2-methylphenyl)-1-(2-chloro-4-fluoro-5-methylphenyl)-N-methylmethanamine
CID 81045205

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene (CID 115484618) is 1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene is Cc1cc(Cl)c(C(Cl)c2cc(Br)ccc2F)cc1C.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene?
The InChIKey is ZYAUYKRSHJGRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2F/c1-8-5-11(13(17)6-9(8)2)15(18)12-7-10(16)3-4-14(12)19/h3-7,15H,1-2H3.
What are the key properties of 1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene?
1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene has a molecular weight of 362.07 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethylbenzene is sourced from PubChem (CID 115484618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).