[4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene

C13H17Cl3 — CID 141150481

IUPAC[4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene
SMILESClCCC(CCl)(CCCl)Cc1ccccc1
InChIInChI=1S/C13H17Cl3/c14-8-6-13(11-16,7-9-15)10-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyQLRPZCWSPGBYCA-UHFFFAOYSA-N
MW279.64 g/mol
LogP4.71
Rot. Bonds7

About [4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene

[4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene (PubChem CID 141150481) has the molecular formula C13H17Cl3 and a molecular weight of 279.64 g/mol. Its IUPAC name is [4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene.

Molecular Properties

Compound Name[4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene
PubChem CID141150481
Molecular FormulaC13H17Cl3
Molecular Weight279.64 g/mol
Exact Mass278.04
IUPAC Name[4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene
SMILESClCCC(CCl)(CCCl)Cc1ccccc1
InChIInChI=1S/C13H17Cl3/c14-8-6-13(11-16,7-9-15)10-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyQLRPZCWSPGBYCA-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.64
LogP ≤ 54.71
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

2,2-bis(chloromethyl)pentylbenzene
CID 79447192
1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene
CID 79448029
3-[2-benzyl-3-chloro-2-(chloromethyl)propyl]furan
CID 83183133
[2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene
CID 79447378
(3,3-dibenzyl-4-phenylbutyl)phosphane
CID 69305296
1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-4-chloro-2-fluorobenzene
CID 114862213
5-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole
CID 112645411
4-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chloropyridine
CID 79448298
(2,2-dibenzyl-3-phenylpropyl)phosphane;hydrochloride
CID 173073292
[2,2-bis(chloromethyl)-3-methylbutyl]benzene
CID 79447601
(3,3-dibenzyl-4-phenylbutyl)-iodophosphane
CID 140527626
1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene
CID 134888789

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene?
The IUPAC name of [4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene (CID 141150481) is [4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene.
What is the SMILES notation for [4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene?
The canonical SMILES for [4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene is ClCCC(CCl)(CCCl)Cc1ccccc1.
What is the InChIKey of [4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene?
The InChIKey is QLRPZCWSPGBYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3/c14-8-6-13(11-16,7-9-15)10-12-4-2-1-3-5-12/h1-5H,6-11H2.
What are the key properties of [4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene?
[4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene has a molecular weight of 279.64 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene is sourced from PubChem (CID 141150481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).