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

C17H17BrClF — CID 107991664

IUPAC3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(C(Br)c2ccc(Cl)c(F)c2)c1C
InChIInChI=1S/C17H17BrClF/c1-9-7-10(2)12(4)16(11(9)3)17(18)13-5-6-14(19)15(20)8-13/h5-8,17H,1-4H3
InChIKeyYVTHASGXXSYETG-UHFFFAOYSA-N
MW355.68 g/mol
LogP6.20
Rot. Bonds2

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

3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene (PubChem CID 107991664) has the molecular formula C17H17BrClF and a molecular weight of 355.68 g/mol. Its IUPAC name is 3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene.

Molecular Properties

Compound Name3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
PubChem CID107991664
Molecular FormulaC17H17BrClF
Molecular Weight355.68 g/mol
Exact Mass354.02
IUPAC Name3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene
SMILESCc1cc(C)c(C)c(C(Br)c2ccc(Cl)c(F)c2)c1C
InChIInChI=1S/C17H17BrClF/c1-9-7-10(2)12(4)16(11(9)3)17(18)13-5-6-14(19)15(20)8-13/h5-8,17H,1-4H3
InChIKeyYVTHASGXXSYETG-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.68
LogP ≤ 56.20
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-(3,4-dimethylphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63442265
4-[bromo-(3,4-dichlorophenyl)methyl]-2-fluoro-1-methylbenzene
CID 55197637
1-[bromo-(4-chloro-3-fluorophenyl)methyl]-2-methylnaphthalene
CID 107992100
4-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2-dichlorobenzene
CID 107991747
3-[bromo-(3,5-dichlorophenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63442400
1-[bromo-(4-bromo-3-fluorophenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63438166
(4-chloro-3-fluorophenyl)-(3-fluoro-4-methylphenyl)methanamine
CID 107996089
1-chloro-4-[chloro-(3,4-dimethylphenyl)methyl]-2-fluorobenzene
CID 107991387
2-[bromo-(3-chloro-4-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 63438556
(4-chloro-3-fluorophenyl)-(4-fluoro-3-methylphenyl)methanamine
CID 114025071
2-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 79747491
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050900

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene?
The IUPAC name of 3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene (CID 107991664) is 3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene.
What is the SMILES notation for 3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene?
The canonical SMILES for 3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene is Cc1cc(C)c(C)c(C(Br)c2ccc(Cl)c(F)c2)c1C.
What is the InChIKey of 3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene?
The InChIKey is YVTHASGXXSYETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClF/c1-9-7-10(2)12(4)16(11(9)3)17(18)13-5-6-14(19)15(20)8-13/h5-8,17H,1-4H3.
What are the key properties of 3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene?
3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene has a molecular weight of 355.68 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2,4,5-tetramethylbenzene is sourced from PubChem (CID 107991664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).