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

C17H18BrCl — CID 113319692

IUPAC1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
SMILESCc1cc(Cl)c(C(Br)c2cccc(C)c2C)cc1C
InChIInChI=1S/C17H18BrCl/c1-10-6-5-7-14(13(10)4)17(18)15-8-11(2)12(3)9-16(15)19/h5-9,17H,1-4H3
InChIKeyWPJHKCXHNNBQKU-UHFFFAOYSA-N
MW337.69 g/mol
LogP6.06
Rot. Bonds2

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

1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene (PubChem CID 113319692) has the molecular formula C17H18BrCl and a molecular weight of 337.69 g/mol. Its IUPAC name is 1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
PubChem CID113319692
Molecular FormulaC17H18BrCl
Molecular Weight337.69 g/mol
Exact Mass336.03
IUPAC Name1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
SMILESCc1cc(Cl)c(C(Br)c2cccc(C)c2C)cc1C
InChIInChI=1S/C17H18BrCl/c1-10-6-5-7-14(13(10)4)17(18)15-8-11(2)12(3)9-16(15)19/h5-9,17H,1-4H3
InChIKeyWPJHKCXHNNBQKU-UHFFFAOYSA-N
XLogP6.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.69
LogP ≤ 56.06
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-(2,5-dichlorophenyl)methyl]-2,3-dimethylbenzene
CID 63444898
1-[bromo-(3-bromo-2-chlorophenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113403111
1-(2-chloro-4,5-dimethylphenyl)-1-(2,3-dimethylphenyl)-N-methylmethanamine
CID 115483934
1-[bromo-(3-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 107099330
1-[bromo-(2-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 115484808
1-[bromo-(2,5-dimethylphenyl)methyl]-2,3-dimethylbenzene
CID 63442341
1-[bromo-(5-bromo-2-methylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319646
1-[bromo-(4-bromo-2-methylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319689
1-[bromo-(4-chlorophenyl)methyl]-2,3-dimethylbenzene
CID 63437033
1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477536
1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443435
1-[bromo-(2-chloro-6-fluorophenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 115484950

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene?
The IUPAC name of 1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene (CID 113319692) is 1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene.
What is the SMILES notation for 1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene?
The canonical SMILES for 1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene is Cc1cc(Cl)c(C(Br)c2cccc(C)c2C)cc1C.
What is the InChIKey of 1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene?
The InChIKey is WPJHKCXHNNBQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrCl/c1-10-6-5-7-14(13(10)4)17(18)15-8-11(2)12(3)9-16(15)19/h5-9,17H,1-4H3.
What are the key properties of 1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene?
1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene has a molecular weight of 337.69 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene is sourced from PubChem (CID 113319692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).