1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene

C18H19Br2F — CID 63438166

IUPAC1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
SMILESCc1c(C)c(C)c(C(Br)c2ccc(Br)c(F)c2)c(C)c1C
InChIInChI=1S/C18H19Br2F/c1-9-10(2)12(4)17(13(5)11(9)3)18(20)14-6-7-15(19)16(21)8-14/h6-8,18H,1-5H3
InChIKeyWIOHWLGMANBQMJ-UHFFFAOYSA-N
MW414.16 g/mol
LogP6.61
Rot. Bonds2

About 1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene

1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene (PubChem CID 63438166) has the molecular formula C18H19Br2F and a molecular weight of 414.16 g/mol. Its IUPAC name is 1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
PubChem CID63438166
Molecular FormulaC18H19Br2F
Molecular Weight414.16 g/mol
Exact Mass411.98
IUPAC Name1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
SMILESCc1c(C)c(C)c(C(Br)c2ccc(Br)c(F)c2)c(C)c1C
InChIInChI=1S/C18H19Br2F/c1-9-10(2)12(4)17(13(5)11(9)3)18(20)14-6-7-15(19)16(21)8-14/h6-8,18H,1-5H3
InChIKeyWIOHWLGMANBQMJ-UHFFFAOYSA-N
XLogP6.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.16
LogP ≤ 56.61
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-bromo-4-[bromo-(4-methylphenyl)methyl]-2-fluorobenzene
CID 63437045
1-[bromo-(3,5-difluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63437997
1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2-methylnaphthalene
CID 81430765
1-bromo-4-[bromo-(4-methoxy-3-methylphenyl)methyl]-2-fluorobenzene
CID 63442700
3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 107991664
1-bromo-4-[bromo-(3,4-diethylphenyl)methyl]-2-fluorobenzene
CID 115483032
(4-bromo-3-fluorophenyl)-(2,3,5,6-tetramethylphenyl)methanol
CID 63426192
1-bromo-4-[bromo-(4-propan-2-yloxyphenyl)methyl]-2-fluorobenzene
CID 63441116
1-bromo-4-[bromo-(2-methoxy-5-methylphenyl)methyl]-2-fluorobenzene
CID 63443676
2-(4-bromo-3-fluorophenyl)propan-1-ol
CID 117337341
6-[bromo-(4-bromo-3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63439086
1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene
CID 63439016

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene?
The IUPAC name of 1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene (CID 63438166) is 1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene.
What is the SMILES notation for 1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene?
The canonical SMILES for 1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene is Cc1c(C)c(C)c(C(Br)c2ccc(Br)c(F)c2)c(C)c1C.
What is the InChIKey of 1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene?
The InChIKey is WIOHWLGMANBQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2F/c1-9-10(2)12(4)17(13(5)11(9)3)18(20)14-6-7-15(19)16(21)8-14/h6-8,18H,1-5H3.
What are the key properties of 1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene?
1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene has a molecular weight of 414.16 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene is sourced from PubChem (CID 63438166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).