1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane

C9H2F17I — CID 138396386

IUPAC1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane
SMILESFC(F)(F)C(I)C(F)(F)C(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H2F17I/c10-3(11,2(27)6(17,18)19)1(5(14,15)16)4(12,13)7(20,8(21,22)23)9(24,25)26/h1-2H
InChIKeyPOLHUHLCNCEPRS-UHFFFAOYSA-N
MW559.98 g/mol
LogP6.63
Rot. Bonds4

About 1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane

1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane (PubChem CID 138396386) has the molecular formula C9H2F17I and a molecular weight of 559.98 g/mol. Its IUPAC name is 1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane.

Molecular Properties

Compound Name1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane
PubChem CID138396386
Molecular FormulaC9H2F17I
Molecular Weight559.98 g/mol
Exact Mass559.89
IUPAC Name1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane
SMILESFC(F)(F)C(I)C(F)(F)C(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H2F17I/c10-3(11,2(27)6(17,18)19)1(5(14,15)16)4(12,13)7(20,8(21,22)23)9(24,25)26/h1-2H
InChIKeyPOLHUHLCNCEPRS-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.98
LogP ≤ 56.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane?
The IUPAC name of 1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane (CID 138396386) is 1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane.
What is the SMILES notation for 1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane?
The canonical SMILES for 1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane is FC(F)(F)C(I)C(F)(F)C(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane?
The InChIKey is POLHUHLCNCEPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2F17I/c10-3(11,2(27)6(17,18)19)1(5(14,15)16)4(12,13)7(20,8(21,22)23)9(24,25)26/h1-2H.
What are the key properties of 1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane?
1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane has a molecular weight of 559.98 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,5,5,7,7,7-undecafluoro-6-iodo-2,4-bis(trifluoromethyl)heptane is sourced from PubChem (CID 138396386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).