4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene

C17H12F6I2 — CID 153123968

IUPAC4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene
SMILESCc1ccc(C(c2ccc(I)c(I)c2)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C17H12F6I2/c1-9-3-4-11(7-10(9)2)15(16(18,19)20,17(21,22)23)12-5-6-13(24)14(25)8-12/h3-8H,1-2H3
InChIKeyVVKRQCSJNRMKLP-UHFFFAOYSA-N
MW584.08 g/mol
LogP6.92
Rot. Bonds2

About 4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene

4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene (PubChem CID 153123968) has the molecular formula C17H12F6I2 and a molecular weight of 584.08 g/mol. Its IUPAC name is 4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene
PubChem CID153123968
Molecular FormulaC17H12F6I2
Molecular Weight584.08 g/mol
Exact Mass583.89
IUPAC Name4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene
SMILESCc1ccc(C(c2ccc(I)c(I)c2)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C17H12F6I2/c1-9-3-4-11(7-10(9)2)15(16(18,19)20,17(21,22)23)12-5-6-13(24)14(25)8-12/h3-8H,1-2H3
InChIKeyVVKRQCSJNRMKLP-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.08
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene
CID 54517400
4-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-1,2-dimethylbenzene
CID 58193383
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene
CID 157227337
1,2-dimethyl-4-[1,1,1,3,3-pentachloro-2-(3,4-dimethylphenyl)-3-fluoropropan-2-yl]benzene
CID 166522420
4-[1-(3,4-dimethylphenyl)-1,2,2,3,3,3-hexafluoropropyl]-1,2-dimethylbenzene
CID 57319758
2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 14438707
4-[1,1,1,3,3,3-hexafluoro-2-(3-methyl-4-propan-2-ylphenyl)propan-2-yl]-1-methyl-2-propan-2-ylbenzene
CID 88554019
4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene
CID 146371641
1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene
CID 134525177
1,2-dimethyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene
CID 164677102
4-(1,1,1,2,3,3-hexafluoropropan-2-yl)-1,2-dimethylbenzene
CID 87608464
4-[2-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene
CID 142196366

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene (CID 153123968) is 4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene is Cc1ccc(C(c2ccc(I)c(I)c2)(C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of 4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene?
The InChIKey is VVKRQCSJNRMKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6I2/c1-9-3-4-11(7-10(9)2)15(16(18,19)20,17(21,22)23)12-5-6-13(24)14(25)8-12/h3-8H,1-2H3.
What are the key properties of 4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene?
4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene has a molecular weight of 584.08 g/mol, XLogP of 6.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene is sourced from PubChem (CID 153123968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).