3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane

C13H8F18I2 — CID 10372957

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane
SMILESFC(F)(F)C(F)(CCI)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI
InChIInChI=1S/C13H8F18I2/c14-5(1-3-32,13(29,30)31)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)2-4-33/h1-4H2
InChIKeyJNQXRXWJRPEMJO-UHFFFAOYSA-N
MW759.98 g/mol
LogP8.35
Rot. Bonds11

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane (PubChem CID 10372957) has the molecular formula C13H8F18I2 and a molecular weight of 759.98 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane
PubChem CID10372957
Molecular FormulaC13H8F18I2
Molecular Weight759.98 g/mol
Exact Mass759.84
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane
SMILESFC(F)(F)C(F)(CCI)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI
InChIInChI=1S/C13H8F18I2/c14-5(1-3-32,13(29,30)31)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)2-4-33/h1-4H2
InChIKeyJNQXRXWJRPEMJO-UHFFFAOYSA-N
XLogP8.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.98
LogP ≤ 58.35
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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane (CID 10372957) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane is FC(F)(F)C(F)(CCI)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane?
The InChIKey is JNQXRXWJRPEMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F18I2/c14-5(1-3-32,13(29,30)31)7(17,18)9(21,22)11(25,26)12(27,28)10(23,24)8(19,20)6(15,16)2-4-33/h1-4H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane has a molecular weight of 759.98 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-pentadecafluoro-1,12-diiodo-10-(trifluoromethyl)dodecane is sourced from PubChem (CID 10372957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).