2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene

C16H16ClI — CID 63544772

IUPAC2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(Cl)c2cccc(I)c2)c1
InChIInChI=1S/C16H16ClI/c1-11-6-7-12(2)14(8-11)10-16(17)13-4-3-5-15(18)9-13/h3-9,16H,10H2,1-2H3
InChIKeyXLRKKIFWVKYQEO-UHFFFAOYSA-N
MW370.66 g/mol
LogP5.43
Rot. Bonds3

About 2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene

2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene (PubChem CID 63544772) has the molecular formula C16H16ClI and a molecular weight of 370.66 g/mol. Its IUPAC name is 2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene
PubChem CID63544772
Molecular FormulaC16H16ClI
Molecular Weight370.66 g/mol
Exact Mass370.00
IUPAC Name2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(Cl)c2cccc(I)c2)c1
InChIInChI=1S/C16H16ClI/c1-11-6-7-12(2)14(8-11)10-16(17)13-4-3-5-15(18)9-13/h3-9,16H,10H2,1-2H3
InChIKeyXLRKKIFWVKYQEO-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.66
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Perthane
CID 6295
Benzene, 1,2-dimethyl-4-(1-phenylethyl)-
CID 22570
1-Chloromethylnaphthalene
CID 6845
1,1-Bis(3,4-dimethylphenyl)ethane
CID 74448
2,5-Bis(chloromethyl)-p-xylene
CID 80530
4,4'-Bis(chloromethyl)-1,1'-biphenyl
CID 74275
4-Phenylbenzyl chloride
CID 15463
4,6-Bis(chloromethyl)-m-xylene
CID 220296
Benzene, 2-(chloromethyl)-1,4-dimethyl-
CID 69987
2,4-Dimethylbenzyl chloride
CID 69989
2,4,6-Trimethylbenzyl chloride
CID 74108
3-(Chloromethyl)-1,2,4,5-tetramethylbenzene
CID 81939

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene (CID 63544772) is 2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene is Cc1ccc(C)c(CC(Cl)c2cccc(I)c2)c1.
What is the InChIKey of 2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene?
The InChIKey is XLRKKIFWVKYQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClI/c1-11-6-7-12(2)14(8-11)10-16(17)13-4-3-5-15(18)9-13/h3-9,16H,10H2,1-2H3.
What are the key properties of 2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene?
2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene has a molecular weight of 370.66 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(3-iodophenyl)ethyl]-1,4-dimethylbenzene is sourced from PubChem (CID 63544772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).