(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene

C14H8F13I — CID 132820969

IUPAC(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(I)Cc1ccccc1
InChIInChI=1S/C14H8F13I/c15-9(16,8(28)6-7-4-2-1-3-5-7)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-5,8H,6H2
InChIKeyCVUOFSQCWUUOFS-UHFFFAOYSA-N
MW550.10 g/mol
LogP6.77
Rot. Bonds7

About (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene

(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene (PubChem CID 132820969) has the molecular formula C14H8F13I and a molecular weight of 550.10 g/mol. Its IUPAC name is (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene.

Molecular Properties

Compound Name(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene
PubChem CID132820969
Molecular FormulaC14H8F13I
Molecular Weight550.10 g/mol
Exact Mass549.95
IUPAC Name(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(I)Cc1ccccc1
InChIInChI=1S/C14H8F13I/c15-9(16,8(28)6-7-4-2-1-3-5-7)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-5,8H,6H2
InChIKeyCVUOFSQCWUUOFS-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.10
LogP ≤ 56.77
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene?
The IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene (CID 132820969) is (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene.
What is the SMILES notation for (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene?
The canonical SMILES for (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(I)Cc1ccccc1.
What is the InChIKey of (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene?
The InChIKey is CVUOFSQCWUUOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F13I/c15-9(16,8(28)6-7-4-2-1-3-5-7)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-5,8H,6H2.
What are the key properties of (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene?
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene has a molecular weight of 550.10 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene is sourced from PubChem (CID 132820969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).