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

C12H14Cl4 — CID 79447331

IUPAC1-[2,2-bis(chloromethyl)butyl]-2,4-dichlorobenzene
SMILESCCC(CCl)(CCl)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl4/c1-2-12(7-13,8-14)6-9-3-4-10(15)5-11(9)16/h3-5H,2,6-8H2,1H3
InChIKeyNELSBUCFALXVLC-UHFFFAOYSA-N
MW300.06 g/mol
LogP5.41
Rot. Bonds5

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

1-[2,2-bis(chloromethyl)butyl]-2,4-dichlorobenzene (PubChem CID 79447331) has the molecular formula C12H14Cl4 and a molecular weight of 300.06 g/mol. Its IUPAC name is 1-[2,2-bis(chloromethyl)butyl]-2,4-dichlorobenzene.

Molecular Properties

Compound Name1-[2,2-bis(chloromethyl)butyl]-2,4-dichlorobenzene
PubChem CID79447331
Molecular FormulaC12H14Cl4
Molecular Weight300.06 g/mol
Exact Mass297.98
IUPAC Name1-[2,2-bis(chloromethyl)butyl]-2,4-dichlorobenzene
SMILESCCC(CCl)(CCl)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl4/c1-2-12(7-13,8-14)6-9-3-4-10(15)5-11(9)16/h3-5H,2,6-8H2,1H3
InChIKeyNELSBUCFALXVLC-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.06
LogP ≤ 55.41
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]-2,4-dichlorobenzene 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-[(2,4-dichlorophenyl)methyl]-2-ethyl-N-methylhexan-1-amine
CID 63507726
1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene
CID 102621280
1-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-fluorobenzene
CID 114861988
2-[(2,5-dichlorophenyl)methyl]-2-ethyl-N-methylbutan-1-amine
CID 65318481
2,4-dichloro-1-(2,2-dimethylheptyl)benzene
CID 134535823
1-(2,4-dichlorophenyl)-3,3-dimethylpentan-2-amine
CID 115840191
2,4-dichloro-1-[3-chloro-2-(chloromethyl)-2-(2-chlorophenyl)propyl]benzene
CID 79444471
2-(aminomethyl)-2-[(4-bromo-2-chlorophenyl)methyl]butan-1-ol
CID 106508317
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene
CID 114862219
2-[(2-chloro-4-methylphenyl)methyl]-2-ethyl-N-methylbutan-1-amine
CID 106869525
2,4-dichloro-1-[1,1-dichloro-2-(2,4-dichlorophenyl)ethyl]benzene
CID 122575608
[1-(2,4-dichlorophenyl)-2-methylpropan-2-yl]-hydroxy-dimethylsilane
CID 70809258

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(chloromethyl)butyl]-2,4-dichlorobenzene?
The IUPAC name of 1-[2,2-bis(chloromethyl)butyl]-2,4-dichlorobenzene (CID 79447331) is 1-[2,2-bis(chloromethyl)butyl]-2,4-dichlorobenzene.
What is the SMILES notation for 1-[2,2-bis(chloromethyl)butyl]-2,4-dichlorobenzene?
The canonical SMILES for 1-[2,2-bis(chloromethyl)butyl]-2,4-dichlorobenzene is CCC(CCl)(CCl)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2,2-bis(chloromethyl)butyl]-2,4-dichlorobenzene?
The InChIKey is NELSBUCFALXVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl4/c1-2-12(7-13,8-14)6-9-3-4-10(15)5-11(9)16/h3-5H,2,6-8H2,1H3.
What are the key properties of 1-[2,2-bis(chloromethyl)butyl]-2,4-dichlorobenzene?
1-[2,2-bis(chloromethyl)butyl]-2,4-dichlorobenzene has a molecular weight of 300.06 g/mol, XLogP of 5.41, 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]-2,4-dichlorobenzene is sourced from PubChem (CID 79447331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).