[3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene

C13H8F11I — CID 150714438

IUPAC[3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(CC(I)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H8F11I/c14-9(12(19,20)21,6-8(25)7-4-2-1-3-5-7)10(15,16)11(17,18)13(22,23)24/h1-5,8H,6H2
InChIKeyJOONMQJZWXLGEK-UHFFFAOYSA-N
MW500.09 g/mol
LogP6.66
Rot. Bonds5

About [3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene

[3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene (PubChem CID 150714438) has the molecular formula C13H8F11I and a molecular weight of 500.09 g/mol. Its IUPAC name is [3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene.

Molecular Properties

Compound Name[3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene
PubChem CID150714438
Molecular FormulaC13H8F11I
Molecular Weight500.09 g/mol
Exact Mass499.95
IUPAC Name[3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(CC(I)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H8F11I/c14-9(12(19,20)21,6-8(25)7-4-2-1-3-5-7)10(15,16)11(17,18)13(22,23)24/h1-5,8H,6H2
InChIKeyJOONMQJZWXLGEK-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.09
LogP ≤ 56.66
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

[3,4,4,5,5,6,6,6-octafluoro-1-iodo-1-phenyl-3-(trifluoromethyl)hexyl]benzene
CID 153324331
1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene
CID 162538617
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-iodooctyl)benzene
CID 132820969
(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate
CID 156764515
4,4,5,5,6,6,6-heptafluorohexan-3-ylbenzene
CID 174807736
(2,2,3-trifluoro-1-phenylpropyl)benzene
CID 21049795
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-[(1R)-1-phenylethyl]octan-1-amine
CID 10885632
(1-ethoxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)benzene
CID 132503955
(1-tert-butylperoxy-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)benzene
CID 175043636
(1-tert-butylperoxy-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)benzene
CID 175044031
(5-bromo-1,1,1-trifluoropentan-3-yl)benzene
CID 54284721
(1R)-3,3,3-trifluoro-1-phenylpropan-1-ol
CID 92981235

Frequently Asked Questions

What is the IUPAC name of [3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene?
The IUPAC name of [3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene (CID 150714438) is [3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene.
What is the SMILES notation for [3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene?
The canonical SMILES for [3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(CC(I)c1ccccc1)C(F)(F)F.
What is the InChIKey of [3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene?
The InChIKey is JOONMQJZWXLGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F11I/c14-9(12(19,20)21,6-8(25)7-4-2-1-3-5-7)10(15,16)11(17,18)13(22,23)24/h1-5,8H,6H2.
What are the key properties of [3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene?
[3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene has a molecular weight of 500.09 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,4,5,5,6,6,6-octafluoro-1-iodo-3-(trifluoromethyl)hexyl]benzene is sourced from PubChem (CID 150714438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).