1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene

C14H19Cl2I — CID 79447299

IUPAC1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene
SMILESCC(C)CC(CCl)(CCl)Cc1ccc(I)cc1
InChIInChI=1S/C14H19Cl2I/c1-11(2)7-14(9-15,10-16)8-12-3-5-13(17)6-4-12/h3-6,11H,7-10H2,1-2H3
InChIKeyLWQUEOYRWCHEBM-UHFFFAOYSA-N
MW385.12 g/mol
LogP5.34
Rot. Bonds6

About 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene

1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene (PubChem CID 79447299) has the molecular formula C14H19Cl2I and a molecular weight of 385.12 g/mol. Its IUPAC name is 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene.

Molecular Properties

Compound Name1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene
PubChem CID79447299
Molecular FormulaC14H19Cl2I
Molecular Weight385.12 g/mol
Exact Mass383.99
IUPAC Name1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene
SMILESCC(C)CC(CCl)(CCl)Cc1ccc(I)cc1
InChIInChI=1S/C14H19Cl2I/c1-11(2)7-14(9-15,10-16)8-12-3-5-13(17)6-4-12/h3-6,11H,7-10H2,1-2H3
InChIKeyLWQUEOYRWCHEBM-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.12
LogP ≤ 55.34
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

1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-bromobenzene
CID 79448134
1-[2-(chloromethyl)-2-ethylbutyl]-4-iodobenzene
CID 66034492
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene
CID 103042148
1-(3-chloro-2,2-dimethylpropyl)-4-iodobenzene
CID 66060397
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene
CID 79447677
1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene
CID 134888789
2-ethyl-2-[(4-iodophenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 65491309
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene
CID 114862219
2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine
CID 112566939
3-[2,2-bis(chloromethyl)-4-methylpentyl]-1-butan-2-ylpyrazole
CID 79448133
1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene
CID 79447238
1-[(4-iodophenyl)methylamino]-2,4-dimethylpentan-2-ol
CID 66181180

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene?
The IUPAC name of 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene (CID 79447299) is 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene.
What is the SMILES notation for 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene?
The canonical SMILES for 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene is CC(C)CC(CCl)(CCl)Cc1ccc(I)cc1.
What is the InChIKey of 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene?
The InChIKey is LWQUEOYRWCHEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2I/c1-11(2)7-14(9-15,10-16)8-12-3-5-13(17)6-4-12/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene?
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene has a molecular weight of 385.12 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene is sourced from PubChem (CID 79447299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).