1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane

C17H26F9I — CID 150274248

IUPAC1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane
SMILESCCCCCCCCCCC(I)C(C)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H26F9I/c1-3-4-5-6-7-8-9-10-11-13(27)12(2)14(18,16(21,22)23)15(19,20)17(24,25)26/h12-13H,3-11H2,1-2H3
InChIKeyGEFGOYLWKFENAY-UHFFFAOYSA-N
MW528.28 g/mol
LogP8.43
Rot. Bonds12

About 1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane

1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane (PubChem CID 150274248) has the molecular formula C17H26F9I and a molecular weight of 528.28 g/mol. Its IUPAC name is 1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane.

Molecular Properties

Compound Name1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane
PubChem CID150274248
Molecular FormulaC17H26F9I
Molecular Weight528.28 g/mol
Exact Mass528.09
IUPAC Name1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane
SMILESCCCCCCCCCCC(I)C(C)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H26F9I/c1-3-4-5-6-7-8-9-10-11-13(27)12(2)14(18,16(21,22)23)15(19,20)17(24,25)26/h12-13H,3-11H2,1-2H3
InChIKeyGEFGOYLWKFENAY-UHFFFAOYSA-N
XLogP8.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.28
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane?
The IUPAC name of 1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane (CID 150274248) is 1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane.
What is the SMILES notation for 1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane?
The canonical SMILES for 1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane is CCCCCCCCCCC(I)C(C)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane?
The InChIKey is GEFGOYLWKFENAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F9I/c1-3-4-5-6-7-8-9-10-11-13(27)12(2)14(18,16(21,22)23)15(19,20)17(24,25)26/h12-13H,3-11H2,1-2H3.
What are the key properties of 1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane?
1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane has a molecular weight of 528.28 g/mol, XLogP of 8.43, 12 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-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane is sourced from PubChem (CID 150274248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).