4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one

C14H7F17N2O — CID 14151128

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1ccnc1
InChIInChI=1S/C14H7F17N2O/c15-7(16,2-1-6(34)33-4-3-32-5-33)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3-5H,1-2H2
InChIKeyFUQWQDYSKAXGPU-UHFFFAOYSA-N
MW542.19 g/mol
LogP6.31
Rot. Bonds9

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one (PubChem CID 14151128) has the molecular formula C14H7F17N2O and a molecular weight of 542.19 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one
PubChem CID14151128
Molecular FormulaC14H7F17N2O
Molecular Weight542.19 g/mol
Exact Mass542.03
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1ccnc1
InChIInChI=1S/C14H7F17N2O/c15-7(16,2-1-6(34)33-4-3-32-5-33)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3-5H,1-2H2
InChIKeyFUQWQDYSKAXGPU-UHFFFAOYSA-N
XLogP6.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.19
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,6-di(imidazol-1-yl)hexane-1,6-dione
CID 14413796
1,12-di(imidazol-1-yl)dodecane-1,12-dione
CID 14413802
4-bromo-1-imidazol-1-ylbutan-1-one
CID 71394827
1-imidazol-1-yl-3-methylsulfanylpropan-1-one
CID 22096765
3-(1,3-dioxolan-2-yl)-1-imidazol-1-ylpropan-1-one
CID 24975542
4-(3,3-difluoro-3-sulfanylprop-1-en-2-yl)oxy-1-imidazol-1-ylbutan-1-one
CID 163596553
2-fluoro-1-imidazol-1-yl-2-methylpropan-1-one
CID 146826103
2-(2-imidazol-1-yl-2-oxoethoxy)acetic acid
CID 53215757
5-(3H-dithiol-3-yl)-1-imidazol-1-ylpentan-1-one
CID 140991685
4-(3-imidazol-1-yl-3-oxopropyl)azetidin-2-one
CID 19838407
1-methylimidazole;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 162535079
1-imidazol-1-yl-6-methoxyhexan-1-one
CID 58939130

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one (CID 14151128) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one is O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1ccnc1.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one?
The InChIKey is FUQWQDYSKAXGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F17N2O/c15-7(16,2-1-6(34)33-4-3-32-5-33)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3-5H,1-2H2.
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one has a molecular weight of 542.19 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-imidazol-1-ylundecan-1-one is sourced from PubChem (CID 14151128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).