2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene

C16H15BrClF — CID 63431799

IUPAC2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(Cl)c2cc(F)ccc2Br)c(C)c1
InChIInChI=1S/C16H15BrClF/c1-9-6-10(2)15(11(3)7-9)16(18)13-8-12(19)4-5-14(13)17/h4-8,16H,1-3H3
InChIKeyLRIGJGXFDKKKTL-UHFFFAOYSA-N
MW341.65 g/mol
LogP5.84
Rot. Bonds2

About 2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene

2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene (PubChem CID 63431799) has the molecular formula C16H15BrClF and a molecular weight of 341.65 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene
PubChem CID63431799
Molecular FormulaC16H15BrClF
Molecular Weight341.65 g/mol
Exact Mass340.00
IUPAC Name2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(C(Cl)c2cc(F)ccc2Br)c(C)c1
InChIInChI=1S/C16H15BrClF/c1-9-6-10(2)15(11(3)7-9)16(18)13-8-12(19)4-5-14(13)17/h4-8,16H,1-3H3
InChIKeyLRIGJGXFDKKKTL-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.65
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[chloro-(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylbenzene
CID 63431338
2-[(2-bromophenyl)-chloromethyl]-1,3,5-trimethylbenzene
CID 63431891
2-[bromo-(2-bromo-5-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879985
1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene
CID 63435216
1-bromo-2-[chloro-(2,4-difluorophenyl)methyl]-4-fluorobenzene
CID 63433650
2-[chloro-(2,4-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879841
1-[chloro-(5-fluoro-2-methylphenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63429790
2-[bromo-(2-bromo-5-methylphenyl)methyl]-1,3,5-trimethylbenzene
CID 81112447
1-bromo-2-[chloro-(3,4-difluorophenyl)methyl]-4-fluorobenzene
CID 55200230
2-[chloro-(2,5-dimethylphenyl)methyl]-1,3,5-trimethylbenzene
CID 55200035
1-bromo-5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396203
1-bromo-2-[bromo-(2,5-dimethylphenyl)methyl]-4-fluorobenzene
CID 63441756

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene (CID 63431799) is 2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene is Cc1cc(C)c(C(Cl)c2cc(F)ccc2Br)c(C)c1.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene?
The InChIKey is LRIGJGXFDKKKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClF/c1-9-6-10(2)15(11(3)7-9)16(18)13-8-12(19)4-5-14(13)17/h4-8,16H,1-3H3.
What are the key properties of 2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene?
2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene has a molecular weight of 341.65 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)-chloromethyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 63431799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).