1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene

C17H17Cl3 — CID 79447991

IUPAC1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene
SMILESCc1ccc(C(CCl)(CCl)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H17Cl3/c1-13-5-7-15(8-6-13)17(11-18,12-19)10-14-3-2-4-16(20)9-14/h2-9H,10-12H2,1H3
InChIKeyAPLMNYMDARXUPB-UHFFFAOYSA-N
MW327.68 g/mol
LogP5.61
Rot. Bonds5

About 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene

1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene (PubChem CID 79447991) has the molecular formula C17H17Cl3 and a molecular weight of 327.68 g/mol. Its IUPAC name is 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene
PubChem CID79447991
Molecular FormulaC17H17Cl3
Molecular Weight327.68 g/mol
Exact Mass326.04
IUPAC Name1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene
SMILESCc1ccc(C(CCl)(CCl)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H17Cl3/c1-13-5-7-15(8-6-13)17(11-18,12-19)10-14-3-2-4-16(20)9-14/h2-9H,10-12H2,1H3
InChIKeyAPLMNYMDARXUPB-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.68
LogP ≤ 55.61
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-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 79449871
1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453395
1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene
CID 79448356
1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]benzene
CID 79453552
4-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,2-dimethylbenzene
CID 79446806
1-chloro-3-(2,2,2-tribromoethyl)benzene
CID 54491677
2-(4-chlorophenyl)-2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79450583
1-[2-(bromomethyl)-2-phenylbutyl]-3-chlorobenzene
CID 66048066
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-3-methylbenzene
CID 79453748
1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene
CID 79448029
4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene
CID 79447242
1-bromo-3-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]benzene
CID 79453905

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene?
The IUPAC name of 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene (CID 79447991) is 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene.
What is the SMILES notation for 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene?
The canonical SMILES for 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene is Cc1ccc(C(CCl)(CCl)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene?
The InChIKey is APLMNYMDARXUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3/c1-13-5-7-15(8-6-13)17(11-18,12-19)10-14-3-2-4-16(20)9-14/h2-9H,10-12H2,1H3.
What are the key properties of 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene?
1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene has a molecular weight of 327.68 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene is sourced from PubChem (CID 79447991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).