1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene

C15H12BrClF2 — CID 81476007

IUPAC1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Cl)c2ccc(C)c(Br)c2)c(F)cc1F
InChIInChI=1S/C15H12BrClF2/c1-8-3-4-10(6-12(8)16)15(17)11-5-9(2)13(18)7-14(11)19/h3-7,15H,1-2H3
InChIKeyQWLGEJXFSYYUAJ-UHFFFAOYSA-N
MW345.61 g/mol
LogP5.67
Rot. Bonds2

About 1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene

1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene (PubChem CID 81476007) has the molecular formula C15H12BrClF2 and a molecular weight of 345.61 g/mol. Its IUPAC name is 1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene
PubChem CID81476007
Molecular FormulaC15H12BrClF2
Molecular Weight345.61 g/mol
Exact Mass343.98
IUPAC Name1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(Cl)c2ccc(C)c(Br)c2)c(F)cc1F
InChIInChI=1S/C15H12BrClF2/c1-8-3-4-10(6-12(8)16)15(17)11-5-9(2)13(18)7-14(11)19/h3-7,15H,1-2H3
InChIKeyQWLGEJXFSYYUAJ-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.61
LogP ≤ 55.67
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-(3,5-dibromophenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 114023654
1-[chloro-(3-chlorophenyl)methyl]-2,4-difluoro-5-methylbenzene
CID 79731389
(3-bromo-4-methylphenyl)-(2,5-difluoro-4-methylphenyl)methanol
CID 81475821
1-chloro-2-[chloro-(3-chloro-4-methylphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81050182
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
CID 107958916
1,4-dibromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylbenzene
CID 81474193
2-bromo-4-chloro-1-[chloro-(4-fluoro-3-methylphenyl)methyl]benzene
CID 107992000
1-[chloro-[3-(trifluoromethyl)phenyl]methyl]-2,4-difluoro-5-methylbenzene
CID 79725024
2-bromo-4-[chloro(phenyl)methyl]-1-methylbenzene
CID 81476239
1-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63434008
3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 81476245
1-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62865699

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene?
The IUPAC name of 1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene (CID 81476007) is 1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene.
What is the SMILES notation for 1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene?
The canonical SMILES for 1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene is Cc1cc(C(Cl)c2ccc(C)c(Br)c2)c(F)cc1F.
What is the InChIKey of 1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene?
The InChIKey is QWLGEJXFSYYUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2/c1-8-3-4-10(6-12(8)16)15(17)11-5-9(2)13(18)7-14(11)19/h3-7,15H,1-2H3.
What are the key properties of 1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene?
1-[(3-bromo-4-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene has a molecular weight of 345.61 g/mol, XLogP of 5.67, 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-methylphenyl)-chloromethyl]-2,4-difluoro-5-methylbenzene is sourced from PubChem (CID 81476007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).