3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol

C14H8F13IO — CID 156763095

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol
SMILESOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(I)cc1
InChIInChI=1S/C14H8F13IO/c15-9(16,5-8(29)6-1-3-7(28)4-2-6)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-4,8,29H,5H2
InChIKeyUXPJRYOLVBELIC-UHFFFAOYSA-N
MW566.10 g/mol
LogP6.45
Rot. Bonds7

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol (PubChem CID 156763095) has the molecular formula C14H8F13IO and a molecular weight of 566.10 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol
PubChem CID156763095
Molecular FormulaC14H8F13IO
Molecular Weight566.10 g/mol
Exact Mass565.94
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol
SMILESOC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(I)cc1
InChIInChI=1S/C14H8F13IO/c15-9(16,5-8(29)6-1-3-7(28)4-2-6)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-4,8,29H,5H2
InChIKeyUXPJRYOLVBELIC-UHFFFAOYSA-N
XLogP6.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.10
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol with MolForge

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Related Compounds

1-(4-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156765452
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(4-methylphenyl)heptan-1-ol
CID 156764052
1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156764453
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-methoxyphenyl)octan-1-ol
CID 156764544
1-[4-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-ol
CID 156765433
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-1-ol
CID 156764773
3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol
CID 156766061
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol
CID 156765512
1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156763031
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(3-methoxyphenyl)heptan-1-ol
CID 156764306
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene
CID 162537306
1-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl)phenyl]ethanone
CID 156763840

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol (CID 156763095) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol is OC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(I)cc1.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol?
The InChIKey is UXPJRYOLVBELIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F13IO/c15-9(16,5-8(29)6-1-3-7(28)4-2-6)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-4,8,29H,5H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-iodophenyl)octan-1-ol has a molecular weight of 566.10 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 1 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-1-(4-iodophenyl)octan-1-ol is sourced from PubChem (CID 156763095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).