(E)-2,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-phenylhept-2-en-1-one

C13H5F11O — CID 12014649

IUPAC(E)-2,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-phenylhept-2-en-1-one
SMILESO=C(/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H5F11O/c14-7(8(25)6-4-2-1-3-5-6)9(15)10(16,17)11(18,19)12(20,21)13(22,23)24/h1-5H/b9-7+
InChIKeyYITPAYNABKILJO-VQHVLOKHSA-N
MW386.16 g/mol
LogP5.49
Rot. Bonds5

About (E)-2,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-phenylhept-2-en-1-one

(E)-2,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-phenylhept-2-en-1-one (PubChem CID 12014649) has the molecular formula C13H5F11O and a molecular weight of 386.16 g/mol. Its IUPAC name is (E)-2,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-phenylhept-2-en-1-one.

Molecular Properties

Compound Name(E)-2,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-phenylhept-2-en-1-one
PubChem CID12014649
Molecular FormulaC13H5F11O
Molecular Weight386.16 g/mol
Exact Mass386.02
IUPAC Name(E)-2,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-phenylhept-2-en-1-one
SMILESO=C(/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C13H5F11O/c14-7(8(25)6-4-2-1-3-5-6)9(15)10(16,17)11(18,19)12(20,21)13(22,23)24/h1-5H/b9-7+
InChIKeyYITPAYNABKILJO-VQHVLOKHSA-N
XLogP5.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.16
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptacosafluorohexadeca-2,4-dienoic acid
CID 163324826
(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid
CID 163324832
2,3,4,4,5,5,6,6,7,7,7-undecafluorohept-2-enoyl bromide
CID 87352429
(Z)-2,3-difluoro-1-phenylbut-2-en-1-one
CID 23236975
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-3-en-2-one
CID 71329203
[(E)-1-chloro-1,3,3,4,4,5,5,5-octafluoropent-1-en-2-yl]benzene
CID 23235181
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368

Frequently Asked Questions

What is the IUPAC name of (E)-2,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-phenylhept-2-en-1-one?
The IUPAC name of (E)-2,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-phenylhept-2-en-1-one (CID 12014649) is (E)-2,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-phenylhept-2-en-1-one.
What is the SMILES notation for (E)-2,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-phenylhept-2-en-1-one?
The canonical SMILES for (E)-2,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-phenylhept-2-en-1-one is O=C(/C(F)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of (E)-2,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-phenylhept-2-en-1-one?
The InChIKey is YITPAYNABKILJO-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H5F11O/c14-7(8(25)6-4-2-1-3-5-6)9(15)10(16,17)11(18,19)12(20,21)13(22,23)24/h1-5H/b9-7+.
What are the key properties of (E)-2,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-phenylhept-2-en-1-one?
(E)-2,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-phenylhept-2-en-1-one has a molecular weight of 386.16 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-phenylhept-2-en-1-one is sourced from PubChem (CID 12014649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).