4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene

C18H20Cl2 — CID 79447242

IUPAC4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene
SMILESCc1ccc(CC(CCl)(CCl)c2ccccc2)cc1C
InChIInChI=1S/C18H20Cl2/c1-14-8-9-16(10-15(14)2)11-18(12-19,13-20)17-6-4-3-5-7-17/h3-10H,11-13H2,1-2H3
InChIKeyGHUYEFUMAFLRAW-UHFFFAOYSA-N
MW307.26 g/mol
LogP5.26
Rot. Bonds5

About 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene

4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene (PubChem CID 79447242) has the molecular formula C18H20Cl2 and a molecular weight of 307.26 g/mol. Its IUPAC name is 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene
PubChem CID79447242
Molecular FormulaC18H20Cl2
Molecular Weight307.26 g/mol
Exact Mass306.09
IUPAC Name4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene
SMILESCc1ccc(CC(CCl)(CCl)c2ccccc2)cc1C
InChIInChI=1S/C18H20Cl2/c1-14-8-9-16(10-15(14)2)11-18(12-19,13-20)17-6-4-3-5-7-17/h3-10H,11-13H2,1-2H3
InChIKeyGHUYEFUMAFLRAW-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.26
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene (CID 79447242) is 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene is Cc1ccc(CC(CCl)(CCl)c2ccccc2)cc1C.
What is the InChIKey of 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene?
The InChIKey is GHUYEFUMAFLRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2/c1-14-8-9-16(10-15(14)2)11-18(12-19,13-20)17-6-4-3-5-7-17/h3-10H,11-13H2,1-2H3.
What are the key properties of 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene?
4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene has a molecular weight of 307.26 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene is sourced from PubChem (CID 79447242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).