4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene

C19H18F7I — CID 157227337

IUPAC4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene
SMILESCc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C.Cc1ccc(I)cc1C
InChIInChI=1S/C11H9F7.C8H9I/c1-6-3-4-8(5-7(6)2)9(12,10(13,14)15)11(16,17)18;1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3;3-5H,1-2H3
InChIKeyATRPEXPMNJPZCR-UHFFFAOYSA-N
MW506.24 g/mol
LogP7.50
Rot. Bonds1

About 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene

4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene (PubChem CID 157227337) has the molecular formula C19H18F7I and a molecular weight of 506.24 g/mol. Its IUPAC name is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene
PubChem CID157227337
Molecular FormulaC19H18F7I
Molecular Weight506.24 g/mol
Exact Mass506.03
IUPAC Name4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene
SMILESCc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C.Cc1ccc(I)cc1C
InChIInChI=1S/C11H9F7.C8H9I/c1-6-3-4-8(5-7(6)2)9(12,10(13,14)15)11(16,17)18;1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3;3-5H,1-2H3
InChIKeyATRPEXPMNJPZCR-UHFFFAOYSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.24
LogP ≤ 57.50
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-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene
CID 153123968
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
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-(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-(2-fluoro-2,3,4,4-tetramethylpentan-3-yl)-1,2-dimethylbenzene
CID 144617346
2-(3,4-dimethylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane;4-[2-(3,4-dimethylphenyl)-1,1,2,2-tetrafluoroethyl]-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene;methane;2-methylpropane;oxocopper
CID 161137743
4-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-1,2-dimethylbenzene
CID 58193383
(2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol
CID 124639302
5-[2-(3,4-dimethylphenyl)-1,1,1-trifluoropropan-2-yl]-2-methylphenol
CID 161235040
2-(3,4-dimethylphenyl)-2,2-difluoroacetic acid
CID 39058323

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene?
The IUPAC name of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene (CID 157227337) is 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene.
What is the SMILES notation for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene?
The canonical SMILES for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene is Cc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1C.Cc1ccc(I)cc1C.
What is the InChIKey of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene?
The InChIKey is ATRPEXPMNJPZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F7.C8H9I/c1-6-3-4-8(5-7(6)2)9(12,10(13,14)15)11(16,17)18;1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3;3-5H,1-2H3.
What are the key properties of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene?
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene has a molecular weight of 506.24 g/mol, XLogP of 7.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2-dimethylbenzene;4-iodo-1,2-dimethylbenzene is sourced from PubChem (CID 157227337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).