1-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-imidazol-4-yl]propan-1-one

C14H7F17N2O — CID 54139313

IUPAC1-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-imidazol-4-yl]propan-1-one
SMILESCCC(=O)c1nc[nH]c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H7F17N2O/c1-2-4(34)5-6(33-3-32-5)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3H,2H2,1H3,(H,32,33)
InChIKeyNZYWOVRVRHZXRC-UHFFFAOYSA-N
MW542.19 g/mol
LogP6.47
Rot. Bonds9

About 1-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-imidazol-4-yl]propan-1-one

1-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-imidazol-4-yl]propan-1-one (PubChem CID 54139313) has the molecular formula C14H7F17N2O and a molecular weight of 542.19 g/mol. Its IUPAC name is 1-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-imidazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-imidazol-4-yl]propan-1-one
PubChem CID54139313
Molecular FormulaC14H7F17N2O
Molecular Weight542.19 g/mol
Exact Mass542.03
IUPAC Name1-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-imidazol-4-yl]propan-1-one
SMILESCCC(=O)c1nc[nH]c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H7F17N2O/c1-2-4(34)5-6(33-3-32-5)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3H,2H2,1H3,(H,32,33)
InChIKeyNZYWOVRVRHZXRC-UHFFFAOYSA-N
XLogP6.47
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.19
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-imidazol-4-yl]propan-1-one?
The IUPAC name of 1-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-imidazol-4-yl]propan-1-one (CID 54139313) is 1-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-imidazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-imidazol-4-yl]propan-1-one?
The canonical SMILES for 1-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-imidazol-4-yl]propan-1-one is CCC(=O)c1nc[nH]c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-imidazol-4-yl]propan-1-one?
The InChIKey is NZYWOVRVRHZXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F17N2O/c1-2-4(34)5-6(33-3-32-5)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3H,2H2,1H3,(H,32,33).
What are the key properties of 1-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-imidazol-4-yl]propan-1-one?
1-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-imidazol-4-yl]propan-1-one has a molecular weight of 542.19 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1H-imidazol-4-yl]propan-1-one is sourced from PubChem (CID 54139313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).