1,3-dichloro-2-(3,5-diiodo-4-methylpentyl)-5-(trifluoromethyl)benzene

C13H13Cl2F3I2 — CID 174285849

IUPAC1,3-dichloro-2-(3,5-diiodo-4-methylpentyl)-5-(trifluoromethyl)benzene
SMILESCC(CI)C(I)CCc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H13Cl2F3I2/c1-7(6-19)12(20)3-2-9-10(14)4-8(5-11(9)15)13(16,17)18/h4-5,7,12H,2-3,6H2,1H3
InChIKeyQGWBWWIJJPBSPQ-UHFFFAOYSA-N
MW550.96 g/mol
LogP6.82
Rot. Bonds5

About 1,3-dichloro-2-(3,5-diiodo-4-methylpentyl)-5-(trifluoromethyl)benzene

1,3-dichloro-2-(3,5-diiodo-4-methylpentyl)-5-(trifluoromethyl)benzene (PubChem CID 174285849) has the molecular formula C13H13Cl2F3I2 and a molecular weight of 550.96 g/mol. Its IUPAC name is 1,3-dichloro-2-(3,5-diiodo-4-methylpentyl)-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-(3,5-diiodo-4-methylpentyl)-5-(trifluoromethyl)benzene
PubChem CID174285849
Molecular FormulaC13H13Cl2F3I2
Molecular Weight550.96 g/mol
Exact Mass549.84
IUPAC Name1,3-dichloro-2-(3,5-diiodo-4-methylpentyl)-5-(trifluoromethyl)benzene
SMILESCC(CI)C(I)CCc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H13Cl2F3I2/c1-7(6-19)12(20)3-2-9-10(14)4-8(5-11(9)15)13(16,17)18/h4-5,7,12H,2-3,6H2,1H3
InChIKeyQGWBWWIJJPBSPQ-UHFFFAOYSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.96
LogP ≤ 56.82
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 1,3-dichloro-2-(3,5-diiodo-4-methylpentyl)-5-(trifluoromethyl)benzene?
The IUPAC name of 1,3-dichloro-2-(3,5-diiodo-4-methylpentyl)-5-(trifluoromethyl)benzene (CID 174285849) is 1,3-dichloro-2-(3,5-diiodo-4-methylpentyl)-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-dichloro-2-(3,5-diiodo-4-methylpentyl)-5-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-dichloro-2-(3,5-diiodo-4-methylpentyl)-5-(trifluoromethyl)benzene is CC(CI)C(I)CCc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1,3-dichloro-2-(3,5-diiodo-4-methylpentyl)-5-(trifluoromethyl)benzene?
The InChIKey is QGWBWWIJJPBSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2F3I2/c1-7(6-19)12(20)3-2-9-10(14)4-8(5-11(9)15)13(16,17)18/h4-5,7,12H,2-3,6H2,1H3.
What are the key properties of 1,3-dichloro-2-(3,5-diiodo-4-methylpentyl)-5-(trifluoromethyl)benzene?
1,3-dichloro-2-(3,5-diiodo-4-methylpentyl)-5-(trifluoromethyl)benzene has a molecular weight of 550.96 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(3,5-diiodo-4-methylpentyl)-5-(trifluoromethyl)benzene is sourced from PubChem (CID 174285849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).