4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene

C18H20BrCl — CID 65307334

IUPAC4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene
SMILESCc1ccc(Br)cc1C(Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H20BrCl/c1-12-5-10-15(19)11-16(12)17(20)13-6-8-14(9-7-13)18(2,3)4/h5-11,17H,1-4H3
InChIKeyHYOCKXVDDYLYOW-UHFFFAOYSA-N
MW351.72 g/mol
LogP6.38
Rot. Bonds2

About 4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene

4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene (PubChem CID 65307334) has the molecular formula C18H20BrCl and a molecular weight of 351.72 g/mol. Its IUPAC name is 4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene.

Molecular Properties

Compound Name4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene
PubChem CID65307334
Molecular FormulaC18H20BrCl
Molecular Weight351.72 g/mol
Exact Mass350.04
IUPAC Name4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene
SMILESCc1ccc(Br)cc1C(Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H20BrCl/c1-12-5-10-15(19)11-16(12)17(20)13-6-8-14(9-7-13)18(2,3)4/h5-11,17H,1-4H3
InChIKeyHYOCKXVDDYLYOW-UHFFFAOYSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.72
LogP ≤ 56.38
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

4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene
CID 63431865
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-methoxybenzene
CID 115369813
2-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4-dimethylbenzene
CID 66258234
4-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427655
1-(5-bromo-2-chlorophenyl)-1-(4-tert-butylphenyl)-N-methylmethanamine
CID 43484397
2-bromo-3-[(4-tert-butylphenyl)-chloromethyl]furan
CID 106855489
4-chloro-2-[chloro-(4-chlorophenyl)methyl]-1-methylbenzene
CID 82891392
1-[(4-tert-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
CID 63431779
4-bromo-1-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-2-fluorobenzene
CID 66257841
4-bromo-1-[chloro(phenyl)methyl]-2-methylbenzene
CID 63429179
4-bromo-1-chloro-2-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 55198727
1-bromo-4-[(4-tert-butylphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399675

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene?
The IUPAC name of 4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene (CID 65307334) is 4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene.
What is the SMILES notation for 4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene?
The canonical SMILES for 4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene is Cc1ccc(Br)cc1C(Cl)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene?
The InChIKey is HYOCKXVDDYLYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrCl/c1-12-5-10-15(19)11-16(12)17(20)13-6-8-14(9-7-13)18(2,3)4/h5-11,17H,1-4H3.
What are the key properties of 4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene?
4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene has a molecular weight of 351.72 g/mol, XLogP of 6.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-tert-butylphenyl)-chloromethyl]-1-methylbenzene is sourced from PubChem (CID 65307334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).