1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene

C18H20BrCl — CID 81112235

IUPAC1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene
SMILESCCC(C)c1ccc(C(Cl)c2cc(C)ccc2Br)cc1
InChIInChI=1S/C18H20BrCl/c1-4-13(3)14-6-8-15(9-7-14)18(20)16-11-12(2)5-10-17(16)19/h5-11,13,18H,4H2,1-3H3
InChIKeyVLHRCZQYSUXHDS-UHFFFAOYSA-N
MW351.72 g/mol
LogP6.60
Rot. Bonds4

About 1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene

1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene (PubChem CID 81112235) has the molecular formula C18H20BrCl and a molecular weight of 351.72 g/mol. Its IUPAC name is 1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene
PubChem CID81112235
Molecular FormulaC18H20BrCl
Molecular Weight351.72 g/mol
Exact Mass350.04
IUPAC Name1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene
SMILESCCC(C)c1ccc(C(Cl)c2cc(C)ccc2Br)cc1
InChIInChI=1S/C18H20BrCl/c1-4-13(3)14-6-8-15(9-7-14)18(20)16-11-12(2)5-10-17(16)19/h5-11,13,18H,4H2,1-3H3
InChIKeyVLHRCZQYSUXHDS-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.72
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-butan-2-ylphenyl)-chloromethyl]-1-fluoro-4-methylbenzene
CID 63429958
1-bromo-2-[chloro-(3,4-dichlorophenyl)methyl]-4-methylbenzene
CID 81111875
4-bromo-1-[(4-butan-2-ylphenyl)-chloromethyl]-2-chlorobenzene
CID 63430121
1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene
CID 81111868
1-bromo-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-4-methylbenzene
CID 81112019
1-(2-bromo-5-methylphenyl)-3-methylpentan-1-amine
CID 115846478
1,4-dibromo-2-[chloro-(4-ethylphenyl)methyl]benzene
CID 55199070
1-bromo-4-[(2-bromo-5-methylphenyl)-chloromethyl]-2,5-dimethylbenzene
CID 81112789
7-[(2-bromo-5-methylphenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 81111855
1-[(4-butan-2-ylphenyl)-chloromethyl]-2,4-difluorobenzene
CID 63430296
2-[(2-bromo-5-methylphenyl)-chloromethyl]-5-ethylthiophene
CID 81111630
1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
CID 144517328

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene?
The IUPAC name of 1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene (CID 81112235) is 1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene.
What is the SMILES notation for 1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene?
The canonical SMILES for 1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene is CCC(C)c1ccc(C(Cl)c2cc(C)ccc2Br)cc1.
What is the InChIKey of 1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene?
The InChIKey is VLHRCZQYSUXHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrCl/c1-4-13(3)14-6-8-15(9-7-14)18(20)16-11-12(2)5-10-17(16)19/h5-11,13,18H,4H2,1-3H3.
What are the key properties of 1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene?
1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene has a molecular weight of 351.72 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(4-butan-2-ylphenyl)-chloromethyl]-4-methylbenzene is sourced from PubChem (CID 81112235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).