1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene

C11H13Cl3 — CID 79453553

IUPAC1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene
SMILESCCC(CCl)(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C11H13Cl3/c1-2-11(7-12,8-13)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyZKRWZGXDFXGEPU-UHFFFAOYSA-N
MW251.58 g/mol
LogP4.47
Rot. Bonds4

About 1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene

1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene (PubChem CID 79453553) has the molecular formula C11H13Cl3 and a molecular weight of 251.58 g/mol. Its IUPAC name is 1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene
PubChem CID79453553
Molecular FormulaC11H13Cl3
Molecular Weight251.58 g/mol
Exact Mass250.01
IUPAC Name1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene
SMILESCCC(CCl)(CCl)c1ccc(Cl)cc1
InChIInChI=1S/C11H13Cl3/c1-2-11(7-12,8-13)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyZKRWZGXDFXGEPU-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.58
LogP ≤ 54.47
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

3-(chloromethyl)pentan-3-ylbenzene
CID 65439114
1-chloro-4-(2-chlorobutan-2-yl)benzene
CID 71318161
4-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,2-dimethylbenzene
CID 79446806
5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1-ethyl-1,2,4-triazole
CID 79453731
1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene
CID 79453481
(2R)-5-(4-chlorophenyl)-5-ethyl-2-methylheptan-1-ol;methanamine
CID 142145954
1,3-dichloro-2-(4-chlorophenyl)propan-2-ol
CID 12784612
5-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,3-thiazole
CID 112645419
2-[(4-chlorophenyl)methyl]-2-phenylbutan-1-amine
CID 55106585
1-[2-(4-chlorophenyl)-2-ethylbutyl]-2,3-dimethylguanidine;hydroiodide
CID 110928094
1-amino-N-[2-(4-chlorophenyl)-2-ethylbutyl]cyclopropane-1-carboxamide
CID 119768490
1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]benzene
CID 79453552

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene?
The IUPAC name of 1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene (CID 79453553) is 1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene.
What is the SMILES notation for 1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene?
The canonical SMILES for 1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene is CCC(CCl)(CCl)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene?
The InChIKey is ZKRWZGXDFXGEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl3/c1-2-11(7-12,8-13)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene?
1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene has a molecular weight of 251.58 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1-chloro-2-(chloromethyl)butan-2-yl]benzene is sourced from PubChem (CID 79453553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).