1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene

C15H12BrCl2F — CID 107958916

IUPAC1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
SMILESCc1cc(C(Cl)c2ccc(F)c(Br)c2)c(C)cc1Cl
InChIInChI=1S/C15H12BrCl2F/c1-8-6-13(17)9(2)5-11(8)15(18)10-3-4-14(19)12(16)7-10/h3-7,15H,1-2H3
InChIKeyCSGCRKFBTQKMOB-UHFFFAOYSA-N
MW362.07 g/mol
LogP6.19
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene

1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene (PubChem CID 107958916) has the molecular formula C15H12BrCl2F and a molecular weight of 362.07 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
PubChem CID107958916
Molecular FormulaC15H12BrCl2F
Molecular Weight362.07 g/mol
Exact Mass359.95
IUPAC Name1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
SMILESCc1cc(C(Cl)c2ccc(F)c(Br)c2)c(C)cc1Cl
InChIInChI=1S/C15H12BrCl2F/c1-8-6-13(17)9(2)5-11(8)15(18)10-3-4-14(19)12(16)7-10/h3-7,15H,1-2H3
InChIKeyCSGCRKFBTQKMOB-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

(3-bromo-4-fluorophenyl)-(2-chloro-4,5-dimethylphenyl)methanol
CID 107955735
2-bromo-4-[chloro-(3,4-difluorophenyl)methyl]-1-fluorobenzene
CID 79747375
1-[(2-bromo-6-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
CID 114560686
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2-fluorobenzene
CID 81263058
2-bromo-4-[chloro-(3,4-dichlorophenyl)methyl]-1-fluorobenzene
CID 79742771
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
CID 114020868
1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 107958956
2-bromo-4-chloro-1-[chloro-(4-fluoro-3-methylphenyl)methyl]benzene
CID 107992000
1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene
CID 81476007
1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050182
2-bromo-4-[chloro-(2-chloro-6-fluorophenyl)methyl]-1-fluorobenzene
CID 79743561
1-chloro-2-[chloro-(4-chlorophenyl)methyl]-4,5-dimethylbenzene
CID 113319612

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene (CID 107958916) is 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene is Cc1cc(C(Cl)c2ccc(F)c(Br)c2)c(C)cc1Cl.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene?
The InChIKey is CSGCRKFBTQKMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2F/c1-8-6-13(17)9(2)5-11(8)15(18)10-3-4-14(19)12(16)7-10/h3-7,15H,1-2H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene?
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-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-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene is sourced from PubChem (CID 107958916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).