3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one

C14H7F17N2O — CID 54503307

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one
SMILESCC(C(=O)c1cnc[nH]1)C(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/c1-4(6(34)5-2-32-3-33-5)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/h2-4H,1H3,(H,32,33)
InChIKeyYDYNFRCTXVZVGD-UHFFFAOYSA-N
MW542.19 g/mol
LogP6.24
Rot. Bonds9

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one (PubChem CID 54503307) has the molecular formula C14H7F17N2O and a molecular weight of 542.19 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one
PubChem CID54503307
Molecular FormulaC14H7F17N2O
Molecular Weight542.19 g/mol
Exact Mass542.03
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one
SMILESCC(C(=O)c1cnc[nH]1)C(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/c1-4(6(34)5-2-32-3-33-5)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/h2-4H,1H3,(H,32,33)
InChIKeyYDYNFRCTXVZVGD-UHFFFAOYSA-N
XLogP6.24
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 ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one (CID 54503307) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one is CC(C(=O)c1cnc[nH]1)C(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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one?
The InChIKey is YDYNFRCTXVZVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F17N2O/c1-4(6(34)5-2-32-3-33-5)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/h2-4H,1H3,(H,32,33).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one has a molecular weight of 542.19 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(1H-imidazol-5-yl)-2-methyldecan-1-one is sourced from PubChem (CID 54503307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).