1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane

C9H4F15I — CID 2776236

IUPAC1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane
SMILESFC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI
InChIInChI=1S/C9H4F15I/c10-3(11,1-2-25)5(13,14)7(17,18)6(15,16)4(12,8(19,20)21)9(22,23)24/h1-2H2
InChIKeyTWQMZHBMFUUHQN-UHFFFAOYSA-N
MW524.00 g/mol
LogP6.19
Rot. Bonds6

About 1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane

1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane (PubChem CID 2776236) has the molecular formula C9H4F15I and a molecular weight of 524.00 g/mol. Its IUPAC name is 1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane.

Molecular Properties

Compound Name1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane
PubChem CID2776236
Molecular FormulaC9H4F15I
Molecular Weight524.00 g/mol
Exact Mass523.91
IUPAC Name1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane
SMILESFC(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI
InChIInChI=1S/C9H4F15I/c10-3(11,1-2-25)5(13,14)7(17,18)6(15,16)4(12,8(19,20)21)9(22,23)24/h1-2H2
InChIKeyTWQMZHBMFUUHQN-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.00
LogP ≤ 56.19
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-dodecafluoro-8-iodo-2-(trifluoromethyl)octane?
The IUPAC name of 1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane (CID 2776236) is 1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane.
What is the SMILES notation for 1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane?
The canonical SMILES for 1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane is FC(F)(F)C(F)(C(F)(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-dodecafluoro-8-iodo-2-(trifluoromethyl)octane?
The InChIKey is TWQMZHBMFUUHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F15I/c10-3(11,1-2-25)5(13,14)7(17,18)6(15,16)4(12,8(19,20)21)9(22,23)24/h1-2H2.
What are the key properties of 1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane?
1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane has a molecular weight of 524.00 g/mol, XLogP of 6.19, 6 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-dodecafluoro-8-iodo-2-(trifluoromethyl)octane is sourced from PubChem (CID 2776236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).