1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole

C17H26F6N2O2 — CID 160861168

IUPAC1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole
SMILESCCCCCCCCN1C=CN(C)C1.O=C(CC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H24N2.C5H2F6O2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;6-4(7,8)2(12)1-3(13)5(9,10)11/h10-11H,3-9,12H2,1-2H3;1H2
InChIKeySKMSHSZBLHNVRN-UHFFFAOYSA-N
MW404.40 g/mol
LogP4.66
Rot. Bonds9

About 1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole

1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole (PubChem CID 160861168) has the molecular formula C17H26F6N2O2 and a molecular weight of 404.40 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole.

Molecular Properties

Compound Name1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole
PubChem CID160861168
Molecular FormulaC17H26F6N2O2
Molecular Weight404.40 g/mol
Exact Mass404.19
IUPAC Name1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole
SMILESCCCCCCCCN1C=CN(C)C1.O=C(CC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H24N2.C5H2F6O2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;6-4(7,8)2(12)1-3(13)5(9,10)11/h10-11H,3-9,12H2,1-2H3;1H2
InChIKeySKMSHSZBLHNVRN-UHFFFAOYSA-N
XLogP4.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole with MolForge

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Related Compounds

1-methyl-3-octyl-2H-imidazole;bis(trifluoromethanesulfonic acid)
CID 175946209
fluoromethane;1-hexyl-3-methyl-2H-imidazole
CID 174715359
1-hexyl-3-methyl-2H-imidazole
CID 18513318
1-methyl-3-nonadecyl-2H-imidazole
CID 69396698
1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
CID 174775382
1-dodecyl-3-methyl-2H-imidazole;N-fluorosulfamoyl fluoride
CID 175445474
1-decyl-3-methyl-2H-imidazole;N-fluorosulfamoyl fluoride
CID 175445471
1-methyl-3-tridecyl-2H-imidazole;hydrochloride
CID 175556841
1-methyl-3-octadecyl-2H-imidazole;hydrochloride
CID 173017387
1-decyl-3-methyl-2H-imidazole;hydrofluoride
CID 174870192
1-methyl-3-octyl-2H-imidazole;hydrate
CID 172807129
1-hexyl-3-methyl-2H-imidazole acetate
CID 162278554

Frequently Asked Questions

What is the IUPAC name of 1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole?
The IUPAC name of 1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole (CID 160861168) is 1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole.
What is the SMILES notation for 1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole?
The canonical SMILES for 1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole is CCCCCCCCN1C=CN(C)C1.O=C(CC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole?
The InChIKey is SKMSHSZBLHNVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2.C5H2F6O2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;6-4(7,8)2(12)1-3(13)5(9,10)11/h10-11H,3-9,12H2,1-2H3;1H2.
What are the key properties of 1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole?
1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole has a molecular weight of 404.40 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5,5,5-hexafluoropentane-2,4-dione;1-methyl-3-octyl-2H-imidazole is sourced from PubChem (CID 160861168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).