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

C18H20BrCl — CID 106863049

IUPAC1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene
SMILESCc1ccc(C(Br)c2ccc(C(C)(C)C)cc2)c(Cl)c1
InChIInChI=1S/C18H20BrCl/c1-12-5-10-15(16(20)11-12)17(19)13-6-8-14(9-7-13)18(2,3)4/h5-11,17H,1-4H3
InChIKeySTNGGFXMSGDIHU-UHFFFAOYSA-N
MW351.72 g/mol
LogP6.43
Rot. Bonds2

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

1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene (PubChem CID 106863049) has the molecular formula C18H20BrCl and a molecular weight of 351.72 g/mol. Its IUPAC name is 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene
PubChem CID106863049
Molecular FormulaC18H20BrCl
Molecular Weight351.72 g/mol
Exact Mass350.04
IUPAC Name1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene
SMILESCc1ccc(C(Br)c2ccc(C(C)(C)C)cc2)c(Cl)c1
InChIInChI=1S/C18H20BrCl/c1-12-5-10-15(16(20)11-12)17(19)13-6-8-14(9-7-13)18(2,3)4/h5-11,17H,1-4H3
InChIKeySTNGGFXMSGDIHU-UHFFFAOYSA-N
XLogP6.43
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 ≤ 56.43
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-tert-butylphenyl)methyl]-2-chloro-4-fluorobenzene
CID 63440141
1-[bromo-(4-fluorophenyl)methyl]-2-chloro-4-methylbenzene
CID 106862999
(4-tert-butylphenyl)-(2-chloro-4-methylphenyl)methanamine
CID 106857421
1-(4-tert-butylphenyl)-1-(2-chloro-4-methylphenyl)-N-methylmethanamine
CID 106857422
1-[bromo-(4-propylphenyl)methyl]-2-chloro-4-methylbenzene
CID 106863055
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-methylbenzene
CID 106863207
1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 55197646
2-[bromo-(2-chloro-4-methylphenyl)methyl]-3,5-dimethylthiophene
CID 106863236
1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene
CID 63439847
5-[bromo-(2-chloro-4-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 106863093
1-[bromo-(2-chloro-4-methylphenyl)methyl]-4-chloronaphthalene
CID 106863195
2-bromo-1-[bromo-(4-tert-butylphenyl)methyl]-4-fluorobenzene
CID 63440057

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene?
The IUPAC name of 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene (CID 106863049) is 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene.
What is the SMILES notation for 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene?
The canonical SMILES for 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene is Cc1ccc(C(Br)c2ccc(C(C)(C)C)cc2)c(Cl)c1.
What is the InChIKey of 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene?
The InChIKey is STNGGFXMSGDIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrCl/c1-12-5-10-15(16(20)11-12)17(19)13-6-8-14(9-7-13)18(2,3)4/h5-11,17H,1-4H3.
What are the key properties of 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene?
1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene has a molecular weight of 351.72 g/mol, XLogP of 6.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene is sourced from PubChem (CID 106863049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).