1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iododecane

C10H6F15I — CID 2775183

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iododecane
SMILESCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F15I/c1-3(26)2-4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h3H,2H2,1H3
InChIKeyNUNKCHDMLFIONG-UHFFFAOYSA-N
MW538.03 g/mol
LogP6.57
Rot. Bonds7

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iododecane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iododecane (PubChem CID 2775183) has the molecular formula C10H6F15I and a molecular weight of 538.03 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iododecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iododecane
PubChem CID2775183
Molecular FormulaC10H6F15I
Molecular Weight538.03 g/mol
Exact Mass537.93
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iododecane
SMILESCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6F15I/c1-3(26)2-4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h3H,2H2,1H3
InChIKeyNUNKCHDMLFIONG-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.03
LogP ≤ 56.57
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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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iododecane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iododecane (CID 2775183) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iododecane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iododecane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iododecane is CC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iododecane?
The InChIKey is NUNKCHDMLFIONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F15I/c1-3(26)2-4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h3H,2H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iododecane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iododecane has a molecular weight of 538.03 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iododecane is sourced from PubChem (CID 2775183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).