1-[chloro-(2-iodophenyl)methyl]-2-methylnaphthalene

C18H14ClI — CID 81432519

IUPAC1-[chloro-(2-iodophenyl)methyl]-2-methylnaphthalene
SMILESCc1ccc2ccccc2c1C(Cl)c1ccccc1I
InChIInChI=1S/C18H14ClI/c1-12-10-11-13-6-2-3-7-14(13)17(12)18(19)15-8-4-5-9-16(15)20/h2-11,18H,1H3
InChIKeyCJPYCXNURWCEFZ-UHFFFAOYSA-N
MW392.67 g/mol
LogP6.08
Rot. Bonds2

About 1-[chloro-(2-iodophenyl)methyl]-2-methylnaphthalene

1-[chloro-(2-iodophenyl)methyl]-2-methylnaphthalene (PubChem CID 81432519) has the molecular formula C18H14ClI and a molecular weight of 392.67 g/mol. Its IUPAC name is 1-[chloro-(2-iodophenyl)methyl]-2-methylnaphthalene.

Molecular Properties

Compound Name1-[chloro-(2-iodophenyl)methyl]-2-methylnaphthalene
PubChem CID81432519
Molecular FormulaC18H14ClI
Molecular Weight392.67 g/mol
Exact Mass391.98
IUPAC Name1-[chloro-(2-iodophenyl)methyl]-2-methylnaphthalene
SMILESCc1ccc2ccccc2c1C(Cl)c1ccccc1I
InChIInChI=1S/C18H14ClI/c1-12-10-11-13-6-2-3-7-14(13)17(12)18(19)15-8-4-5-9-16(15)20/h2-11,18H,1H3
InChIKeyCJPYCXNURWCEFZ-UHFFFAOYSA-N
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 56.08
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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Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(2-iodophenyl)methyl]-2-methylnaphthalene?
The IUPAC name of 1-[chloro-(2-iodophenyl)methyl]-2-methylnaphthalene (CID 81432519) is 1-[chloro-(2-iodophenyl)methyl]-2-methylnaphthalene.
What is the SMILES notation for 1-[chloro-(2-iodophenyl)methyl]-2-methylnaphthalene?
The canonical SMILES for 1-[chloro-(2-iodophenyl)methyl]-2-methylnaphthalene is Cc1ccc2ccccc2c1C(Cl)c1ccccc1I.
What is the InChIKey of 1-[chloro-(2-iodophenyl)methyl]-2-methylnaphthalene?
The InChIKey is CJPYCXNURWCEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClI/c1-12-10-11-13-6-2-3-7-14(13)17(12)18(19)15-8-4-5-9-16(15)20/h2-11,18H,1H3.
What are the key properties of 1-[chloro-(2-iodophenyl)methyl]-2-methylnaphthalene?
1-[chloro-(2-iodophenyl)methyl]-2-methylnaphthalene has a molecular weight of 392.67 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(2-iodophenyl)methyl]-2-methylnaphthalene is sourced from PubChem (CID 81432519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).