(Z)-3-(diethylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-phenyloct-2-en-1-one

C18H16F11NO — CID 164666200

IUPAC(Z)-3-(diethylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-phenyloct-2-en-1-one
SMILESCCN(CC)/C(=C\C(=O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H16F11NO/c1-3-30(4-2)13(10-12(31)11-8-6-5-7-9-11)14(19,20)15(21,22)16(23,24)17(25,26)18(27,28)29/h5-10H,3-4H2,1-2H3/b13-10-
InChIKeyWZRJJASDYOHHNS-RAXLEYEMSA-N
MW471.31 g/mol
LogP6.20
Rot. Bonds9

About (Z)-3-(diethylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-phenyloct-2-en-1-one

(Z)-3-(diethylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-phenyloct-2-en-1-one (PubChem CID 164666200) has the molecular formula C18H16F11NO and a molecular weight of 471.31 g/mol. Its IUPAC name is (Z)-3-(diethylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-phenyloct-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(diethylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-phenyloct-2-en-1-one
PubChem CID164666200
Molecular FormulaC18H16F11NO
Molecular Weight471.31 g/mol
Exact Mass471.11
IUPAC Name(Z)-3-(diethylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-phenyloct-2-en-1-one
SMILESCCN(CC)/C(=C\C(=O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H16F11NO/c1-3-30(4-2)13(10-12(31)11-8-6-5-7-9-11)14(19,20)15(21,22)16(23,24)17(25,26)18(27,28)29/h5-10H,3-4H2,1-2H3/b13-10-
InChIKeyWZRJJASDYOHHNS-RAXLEYEMSA-N
XLogP6.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Melperone
CID 15387
Diethylpropion
CID 7029
Diethylpropion Hydrochloride
CID 91442
Melperone hydrochloride
CID 9926325
1-Propanone, 3-(dimethylamino)-1-phenyl-, hydrochloride (1:1)
CID 92844
Lanperisone
CID 198707
3-(Dimethylamino)-1-phenyl-1-propanone
CID 77042
(2E)-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 5374477
(E)-3-Dimethylamino-1-phenyl-propenone
CID 5398495
Primaperone
CID 14641
3-[Methyl(3-oxo-3-phenylpropyl)amino]-1-phenylpropan-1-one
CID 408365
3-(Diethylamino)-4'-fluoropropiophenone hydrochloride
CID 12644971

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(diethylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-phenyloct-2-en-1-one?
The IUPAC name of (Z)-3-(diethylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-phenyloct-2-en-1-one (CID 164666200) is (Z)-3-(diethylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-phenyloct-2-en-1-one.
What is the SMILES notation for (Z)-3-(diethylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-phenyloct-2-en-1-one?
The canonical SMILES for (Z)-3-(diethylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-phenyloct-2-en-1-one is CCN(CC)/C(=C\C(=O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (Z)-3-(diethylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-phenyloct-2-en-1-one?
The InChIKey is WZRJJASDYOHHNS-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H16F11NO/c1-3-30(4-2)13(10-12(31)11-8-6-5-7-9-11)14(19,20)15(21,22)16(23,24)17(25,26)18(27,28)29/h5-10H,3-4H2,1-2H3/b13-10-.
What are the key properties of (Z)-3-(diethylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-phenyloct-2-en-1-one?
(Z)-3-(diethylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-phenyloct-2-en-1-one has a molecular weight of 471.31 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(diethylamino)-4,4,5,5,6,6,7,7,8,8,8-undecafluoro-1-phenyloct-2-en-1-one is sourced from PubChem (CID 164666200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).