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

C15H12BrClF2 — CID 106879876

IUPAC2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Br)c1ccc(F)cc1Cl
InChIInChI=1S/C15H12BrClF2/c1-8-5-11(19)6-9(2)14(8)15(16)12-4-3-10(18)7-13(12)17/h3-7,15H,1-2H3
InChIKeyZXAONPFQYOHKTN-UHFFFAOYSA-N
MW345.61 g/mol
LogP5.72
Rot. Bonds2

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

2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene (PubChem CID 106879876) has the molecular formula C15H12BrClF2 and a molecular weight of 345.61 g/mol. Its IUPAC name is 2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
PubChem CID106879876
Molecular FormulaC15H12BrClF2
Molecular Weight345.61 g/mol
Exact Mass343.98
IUPAC Name2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Br)c1ccc(F)cc1Cl
InChIInChI=1S/C15H12BrClF2/c1-8-5-11(19)6-9(2)14(8)15(16)12-4-3-10(18)7-13(12)17/h3-7,15H,1-2H3
InChIKeyZXAONPFQYOHKTN-UHFFFAOYSA-N
XLogP5.72
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 ≤ 55.72
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

2-[bromo-(4-fluoro-2-iodophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 114029530
2-[bromo-(2-bromo-5-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879985
2-[chloro-(2-chloro-4-fluorophenyl)methyl]-1,3,5-trimethylbenzene
CID 63431338
1-[bromo-(2,5-dichlorophenyl)methyl]-4-fluoro-2-methylbenzene
CID 113400098
2-[bromo-(2,5-dibromophenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880040
2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880012
1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene
CID 63440141
2-[bromo-(4-propan-2-ylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880016
1,4-dibromo-2-[bromo-(2-chloro-4-fluorophenyl)methyl]benzene
CID 63437855
1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene
CID 106862999
1,4-dibromo-2-[chloro-(2-chloro-4-fluorophenyl)methyl]-5-methylbenzene
CID 81472723
1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene
CID 63544531

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The IUPAC name of 2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene (CID 106879876) is 2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene is Cc1cc(F)cc(C)c1C(Br)c1ccc(F)cc1Cl.
What is the InChIKey of 2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
The InChIKey is ZXAONPFQYOHKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2/c1-8-5-11(19)6-9(2)14(8)15(16)12-4-3-10(18)7-13(12)17/h3-7,15H,1-2H3.
What are the key properties of 2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene?
2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene has a molecular weight of 345.61 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-chloro-4-fluorophenyl)methyl]-5-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 106879876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).