1-(3-chloro-4-methylpentyl)-4-iodobenzene

C12H16ClI — CID 65478133

IUPAC1-(3-chloro-4-methylpentyl)-4-iodobenzene
SMILESCC(C)C(Cl)CCc1ccc(I)cc1
InChIInChI=1S/C12H16ClI/c1-9(2)12(13)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,9,12H,5,8H2,1-2H3
InChIKeyXTOGDMANYPDZPR-UHFFFAOYSA-N
MW322.62 g/mol
LogP4.49
Rot. Bonds4

About 1-(3-chloro-4-methylpentyl)-4-iodobenzene

1-(3-chloro-4-methylpentyl)-4-iodobenzene (PubChem CID 65478133) has the molecular formula C12H16ClI and a molecular weight of 322.62 g/mol. Its IUPAC name is 1-(3-chloro-4-methylpentyl)-4-iodobenzene.

Molecular Properties

Compound Name1-(3-chloro-4-methylpentyl)-4-iodobenzene
PubChem CID65478133
Molecular FormulaC12H16ClI
Molecular Weight322.62 g/mol
Exact Mass322.00
IUPAC Name1-(3-chloro-4-methylpentyl)-4-iodobenzene
SMILESCC(C)C(Cl)CCc1ccc(I)cc1
InChIInChI=1S/C12H16ClI/c1-9(2)12(13)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,9,12H,5,8H2,1-2H3
InChIKeyXTOGDMANYPDZPR-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.62
LogP ≤ 54.49
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-(3-chloro-4-methylpentyl)-4-fluorobenzene
CID 63460750
4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene
CID 63461673
1-(3-chlorohexyl)-4-iodobenzene
CID 65477934
1,2-dichloro-4-(3-chloro-4-methylpentyl)benzene
CID 63460559
6-(4-iodophenyl)-2-methylhexan-3-amine
CID 65489366
6-(4-iodophenyl)-2-methylhexan-3-ol
CID 65490172
1-(4-iodophenyl)pentan-3-ol
CID 65476724
1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene
CID 79697795
1-(3-chloro-2-methylpentyl)-4-iodobenzene
CID 65477351
7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 64508886
CID 155601608
CID 155601608
1-(3-bromo-3-cyclopropylpropyl)-4-iodobenzene
CID 65476338

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylpentyl)-4-iodobenzene?
The IUPAC name of 1-(3-chloro-4-methylpentyl)-4-iodobenzene (CID 65478133) is 1-(3-chloro-4-methylpentyl)-4-iodobenzene.
What is the SMILES notation for 1-(3-chloro-4-methylpentyl)-4-iodobenzene?
The canonical SMILES for 1-(3-chloro-4-methylpentyl)-4-iodobenzene is CC(C)C(Cl)CCc1ccc(I)cc1.
What is the InChIKey of 1-(3-chloro-4-methylpentyl)-4-iodobenzene?
The InChIKey is XTOGDMANYPDZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClI/c1-9(2)12(13)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,9,12H,5,8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylpentyl)-4-iodobenzene?
1-(3-chloro-4-methylpentyl)-4-iodobenzene has a molecular weight of 322.62 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylpentyl)-4-iodobenzene is sourced from PubChem (CID 65478133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).