1-[1,1,1,4,4,4-hexafluoro-3-(4-iodophenyl)butan-2-yl]-4-iodobenzene

C16H10F6I2 — CID 134949373

IUPAC1-[1,1,1,4,4,4-hexafluoro-3-(4-iodophenyl)butan-2-yl]-4-iodobenzene
SMILESFC(F)(F)C(c1ccc(I)cc1)C(c1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C16H10F6I2/c17-15(18,19)13(9-1-5-11(23)6-2-9)14(16(20,21)22)10-3-7-12(24)8-4-10/h1-8,13-14H
InChIKeyNWKYEWXJFCMUEU-UHFFFAOYSA-N
MW570.05 g/mol
LogP6.89
Rot. Bonds3

About 1-[1,1,1,4,4,4-hexafluoro-3-(4-iodophenyl)butan-2-yl]-4-iodobenzene

1-[1,1,1,4,4,4-hexafluoro-3-(4-iodophenyl)butan-2-yl]-4-iodobenzene (PubChem CID 134949373) has the molecular formula C16H10F6I2 and a molecular weight of 570.05 g/mol. Its IUPAC name is 1-[1,1,1,4,4,4-hexafluoro-3-(4-iodophenyl)butan-2-yl]-4-iodobenzene.

Molecular Properties

Compound Name1-[1,1,1,4,4,4-hexafluoro-3-(4-iodophenyl)butan-2-yl]-4-iodobenzene
PubChem CID134949373
Molecular FormulaC16H10F6I2
Molecular Weight570.05 g/mol
Exact Mass569.88
IUPAC Name1-[1,1,1,4,4,4-hexafluoro-3-(4-iodophenyl)butan-2-yl]-4-iodobenzene
SMILESFC(F)(F)C(c1ccc(I)cc1)C(c1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C16H10F6I2/c17-15(18,19)13(9-1-5-11(23)6-2-9)14(16(20,21)22)10-3-7-12(24)8-4-10/h1-8,13-14H
InChIKeyNWKYEWXJFCMUEU-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.05
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,4,4,4-hexafluoro-3-(4-iodophenyl)butan-2-yl]-4-iodobenzene?
The IUPAC name of 1-[1,1,1,4,4,4-hexafluoro-3-(4-iodophenyl)butan-2-yl]-4-iodobenzene (CID 134949373) is 1-[1,1,1,4,4,4-hexafluoro-3-(4-iodophenyl)butan-2-yl]-4-iodobenzene.
What is the SMILES notation for 1-[1,1,1,4,4,4-hexafluoro-3-(4-iodophenyl)butan-2-yl]-4-iodobenzene?
The canonical SMILES for 1-[1,1,1,4,4,4-hexafluoro-3-(4-iodophenyl)butan-2-yl]-4-iodobenzene is FC(F)(F)C(c1ccc(I)cc1)C(c1ccc(I)cc1)C(F)(F)F.
What is the InChIKey of 1-[1,1,1,4,4,4-hexafluoro-3-(4-iodophenyl)butan-2-yl]-4-iodobenzene?
The InChIKey is NWKYEWXJFCMUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6I2/c17-15(18,19)13(9-1-5-11(23)6-2-9)14(16(20,21)22)10-3-7-12(24)8-4-10/h1-8,13-14H.
What are the key properties of 1-[1,1,1,4,4,4-hexafluoro-3-(4-iodophenyl)butan-2-yl]-4-iodobenzene?
1-[1,1,1,4,4,4-hexafluoro-3-(4-iodophenyl)butan-2-yl]-4-iodobenzene has a molecular weight of 570.05 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,4,4,4-hexafluoro-3-(4-iodophenyl)butan-2-yl]-4-iodobenzene is sourced from PubChem (CID 134949373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).