1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane

C13H4F23I — CID 2776214

IUPAC1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane
SMILESFC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI
InChIInChI=1S/C13H4F23I/c14-3(15,1-2-37)5(17,18)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)6(19,20)4(16,12(31,32)33)13(34,35)36/h1-2H2
InChIKeyHDJVNLHEEQBBJS-UHFFFAOYSA-N
MW724.03 g/mol
LogP8.73
Rot. Bonds10

About 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane

1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane (PubChem CID 2776214) has the molecular formula C13H4F23I and a molecular weight of 724.03 g/mol. Its IUPAC name is 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane.

Molecular Properties

Compound Name1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane
PubChem CID2776214
Molecular FormulaC13H4F23I
Molecular Weight724.03 g/mol
Exact Mass723.90
IUPAC Name1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane
SMILESFC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI
InChIInChI=1S/C13H4F23I/c14-3(15,1-2-37)5(17,18)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)6(19,20)4(16,12(31,32)33)13(34,35)36/h1-2H2
InChIKeyHDJVNLHEEQBBJS-UHFFFAOYSA-N
XLogP8.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.03
LogP ≤ 58.73
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 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane?
The IUPAC name of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane (CID 2776214) is 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane.
What is the SMILES notation for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane?
The canonical SMILES for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane is FC(F)(F)C(F)(C(F)(F)F)C(F)(F)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 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane?
The InChIKey is HDJVNLHEEQBBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F23I/c14-3(15,1-2-37)5(17,18)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)6(19,20)4(16,12(31,32)33)13(34,35)36/h1-2H2.
What are the key properties of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane?
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane has a molecular weight of 724.03 g/mol, XLogP of 8.73, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoro-12-iodo-2-(trifluoromethyl)dodecane is sourced from PubChem (CID 2776214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).