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

C17H18BrCl — CID 113319679

IUPAC1-[bromo-(4-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
SMILESCCc1ccc(C(Br)c2cc(C)c(C)cc2Cl)cc1
InChIInChI=1S/C17H18BrCl/c1-4-13-5-7-14(8-6-13)17(18)15-9-11(2)12(3)10-16(15)19/h5-10,17H,4H2,1-3H3
InChIKeyJAQMOUFNGMSAFM-UHFFFAOYSA-N
MW337.69 g/mol
LogP6.00
Rot. Bonds3

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

1-[bromo-(4-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene (PubChem CID 113319679) has the molecular formula C17H18BrCl and a molecular weight of 337.69 g/mol. Its IUPAC name is 1-[bromo-(4-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
PubChem CID113319679
Molecular FormulaC17H18BrCl
Molecular Weight337.69 g/mol
Exact Mass336.03
IUPAC Name1-[bromo-(4-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
SMILESCCc1ccc(C(Br)c2cc(C)c(C)cc2Cl)cc1
InChIInChI=1S/C17H18BrCl/c1-4-13-5-7-14(8-6-13)17(18)15-9-11(2)12(3)10-16(15)19/h5-10,17H,4H2,1-3H3
InChIKeyJAQMOUFNGMSAFM-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.69
LogP ≤ 56.00
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-(4-ethylphenyl)methyl]-2,5-dichlorothiophene
CID 63444720
1-[bromo-(2-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 115484808
2-[bromo-(4-propylphenyl)methyl]-1,4-dichlorobenzene
CID 55198580
1-[bromo-(4-bromo-2-methylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319689
1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene
CID 106863055
4-bromo-2-chloro-1-[chloro-(4-ethylphenyl)methyl]benzene
CID 55197941
3-[bromo-(4-ethylphenyl)methyl]-2-methylfuran
CID 63440285
1-[bromo-(3-bromo-5-chlorophenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 107959104
1-[bromo-(5-bromo-2-methylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319646
4-bromo-1-[bromo-(4-ethylphenyl)methyl]-2-fluorobenzene
CID 63439911
1-bromo-2-[bromo-(4-ethylphenyl)methyl]-4-fluorobenzene
CID 63440295
1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81047970

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene?
The IUPAC name of 1-[bromo-(4-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene (CID 113319679) is 1-[bromo-(4-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene.
What is the SMILES notation for 1-[bromo-(4-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene?
The canonical SMILES for 1-[bromo-(4-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene is CCc1ccc(C(Br)c2cc(C)c(C)cc2Cl)cc1.
What is the InChIKey of 1-[bromo-(4-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene?
The InChIKey is JAQMOUFNGMSAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrCl/c1-4-13-5-7-14(8-6-13)17(18)15-9-11(2)12(3)10-16(15)19/h5-10,17H,4H2,1-3H3.
What are the key properties of 1-[bromo-(4-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene?
1-[bromo-(4-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene has a molecular weight of 337.69 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-ethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene is sourced from PubChem (CID 113319679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).