1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene

C16H24Cl2 — CID 79447238

IUPAC1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene
SMILESCCC(CCl)(CCl)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24Cl2/c1-5-16(11-17,12-18)10-13-6-8-14(9-7-13)15(2,3)4/h6-9H,5,10-12H2,1-4H3
InChIKeyYRJBPQKCEUJFQQ-UHFFFAOYSA-N
MW287.27 g/mol
LogP5.40
Rot. Bonds5

About 1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene

1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene (PubChem CID 79447238) has the molecular formula C16H24Cl2 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene.

Molecular Properties

Compound Name1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene
PubChem CID79447238
Molecular FormulaC16H24Cl2
Molecular Weight287.27 g/mol
Exact Mass286.13
IUPAC Name1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene
SMILESCCC(CCl)(CCl)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24Cl2/c1-5-16(11-17,12-18)10-13-6-8-14(9-7-13)15(2,3)4/h6-9H,5,10-12H2,1-4H3
InChIKeyYRJBPQKCEUJFQQ-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.27
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene 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-tert-butylphenyl)methyl]-2-ethylbutan-1-amine
CID 63522510
1-[2-(chloromethyl)-2-ethylbutyl]-4-iodobenzene
CID 66034492
1-tert-butyl-4-(2,2-dibenzyl-3-phenylpropyl)benzene
CID 101188647
2,2-bis[(4-tert-butylphenyl)methyl]propane-1,3-diol
CID 11057694
1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene
CID 134888789
1-(2-bromo-2-methylpropyl)-4-tert-butylbenzene
CID 82255100
2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
CID 63402911
1-tert-butyl-4-ethylbenzene
CID 157359507
1-(4-tert-butylphenyl)propane-2,2-diol
CID 175500089
CID 162424412
CID 162424412
2-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 62724100
2,2-bis(chloromethyl)pentylbenzene
CID 79447192

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene?
The IUPAC name of 1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene (CID 79447238) is 1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene.
What is the SMILES notation for 1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene?
The canonical SMILES for 1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene is CCC(CCl)(CCl)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene?
The InChIKey is YRJBPQKCEUJFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2/c1-5-16(11-17,12-18)10-13-6-8-14(9-7-13)15(2,3)4/h6-9H,5,10-12H2,1-4H3.
What are the key properties of 1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene?
1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene has a molecular weight of 287.27 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene is sourced from PubChem (CID 79447238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).