1-(3-iodobutyl)-3-(1-iodopropan-2-yl)benzene

C13H18I2 — CID 134493545

IUPAC1-(3-iodobutyl)-3-(1-iodopropan-2-yl)benzene
SMILESCC(I)CCc1cccc(C(C)CI)c1
InChIInChI=1S/C13H18I2/c1-10(9-14)13-5-3-4-12(8-13)7-6-11(2)15/h3-5,8,10-11H,6-7,9H2,1-2H3
InChIKeyQQUISHFXHSMTNW-UHFFFAOYSA-N
MW428.10 g/mol
LogP4.98
Rot. Bonds5

About 1-(3-iodobutyl)-3-(1-iodopropan-2-yl)benzene

1-(3-iodobutyl)-3-(1-iodopropan-2-yl)benzene (PubChem CID 134493545) has the molecular formula C13H18I2 and a molecular weight of 428.10 g/mol. Its IUPAC name is 1-(3-iodobutyl)-3-(1-iodopropan-2-yl)benzene.

Molecular Properties

Compound Name1-(3-iodobutyl)-3-(1-iodopropan-2-yl)benzene
PubChem CID134493545
Molecular FormulaC13H18I2
Molecular Weight428.10 g/mol
Exact Mass427.95
IUPAC Name1-(3-iodobutyl)-3-(1-iodopropan-2-yl)benzene
SMILESCC(I)CCc1cccc(C(C)CI)c1
InChIInChI=1S/C13H18I2/c1-10(9-14)13-5-3-4-12(8-13)7-6-11(2)15/h3-5,8,10-11H,6-7,9H2,1-2H3
InChIKeyQQUISHFXHSMTNW-UHFFFAOYSA-N
XLogP4.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.10
LogP ≤ 54.98
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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-iodobutyl)-3-(1-iodopropan-2-yl)benzene?
The IUPAC name of 1-(3-iodobutyl)-3-(1-iodopropan-2-yl)benzene (CID 134493545) is 1-(3-iodobutyl)-3-(1-iodopropan-2-yl)benzene.
What is the SMILES notation for 1-(3-iodobutyl)-3-(1-iodopropan-2-yl)benzene?
The canonical SMILES for 1-(3-iodobutyl)-3-(1-iodopropan-2-yl)benzene is CC(I)CCc1cccc(C(C)CI)c1.
What is the InChIKey of 1-(3-iodobutyl)-3-(1-iodopropan-2-yl)benzene?
The InChIKey is QQUISHFXHSMTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18I2/c1-10(9-14)13-5-3-4-12(8-13)7-6-11(2)15/h3-5,8,10-11H,6-7,9H2,1-2H3.
What are the key properties of 1-(3-iodobutyl)-3-(1-iodopropan-2-yl)benzene?
1-(3-iodobutyl)-3-(1-iodopropan-2-yl)benzene has a molecular weight of 428.10 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodobutyl)-3-(1-iodopropan-2-yl)benzene is sourced from PubChem (CID 134493545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).